forked from galaxyproject/galaxy
-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathdrugbank_drugs.cml
385 lines (385 loc) · 18.7 KB
/
drugbank_drugs.cml
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
<?xml version="1.0"?>
<cml xmlns="http://www.xml-cml.org/schema">
<molecule id="Goserelin">
<atomArray>
<atom id="a1" elementType="O" x2="12.854800" y2="-2.638200"/>
<atom id="a2" elementType="O" x2="13.972600" y2="-2.522600"/>
<atom id="a3" elementType="O" x2="10.176600" y2="-3.932700"/>
<atom id="a4" elementType="O" x2="11.201900" y2="-0.796100"/>
<atom id="a5" elementType="O" x2="8.780000" y2="-1.306400"/>
<atom id="a6" elementType="O" x2="16.858900" y2="-3.242100"/>
<atom id="a7" elementType="O" x2="10.356200" y2="1.216300"/>
<atom id="a8" elementType="O" x2="3.270200" y2="4.834100"/>
<atom id="a9" elementType="O" x2="2.350000" y2="8.273400"/>
<atom id="a10" elementType="O" x2="3.821300" y2="4.220100"/>
<atom id="a11" elementType="O" x2="5.217800" y2="1.593800"/>
<atom id="a12" elementType="O" x2="7.896000" y2="2.888300"/>
<atom id="a13" elementType="O" x2="7.127100" y2="0.535800"/>
<atom id="a14" elementType="O" x2="12.483400" y2="3.124900"/>
<atom id="a15" elementType="N" x2="13.149500" y2="-4.036400"/>
<atom id="a16" elementType="N" x2="11.240200" y2="-2.978400"/>
<atom id="a17" elementType="N" x2="15.208900" y2="-3.239300"/>
<atom id="a18" elementType="N" x2="10.138300" y2="-1.750300"/>
<atom id="a19" elementType="N" x2="15.622600" y2="-2.525500"/>
<atom id="a20" elementType="N" x2="12.380600" y2="-6.389000"/>
<atom id="a21" elementType="N" x2="9.292600" y2="0.261900"/>
<atom id="a22" elementType="N" x2="3.148500" y2="7.039100"/>
<atom id="a23" elementType="N" x2="4.333800" y2="5.788400"/>
<atom id="a24" elementType="N" x2="16.861300" y2="-1.813200"/>
<atom id="a25" elementType="N" x2="8.190700" y2="1.490000"/>
<atom id="a26" elementType="N" x2="5.179500" y2="3.776100"/>
<atom id="a27" elementType="N" x2="6.281400" y2="2.548000"/>
<atom id="a28" elementType="N" x2="11.317000" y2="-7.343300"/>
<atom id="a29" elementType="N" x2="12.675300" y2="-7.787300"/>
<atom id="a30" elementType="N" x2="3.859600" y2="0.709800"/>
<atom id="a31" elementType="N" x2="6.733500" y2="6.382300"/>
<atom id="a32" elementType="N" x2="5.950700" y2="7.463600"/>
<atom id="a33" elementType="C" x2="13.970100" y2="-3.951600">
<atomParity atomRefs4="a33 a39 a34 a15">1</atomParity>
</atom>
<atom id="a34" elementType="C" x2="14.304300" y2="-4.705800"/>
<atom id="a35" elementType="C" x2="13.690300" y2="-5.256900"/>
<atom id="a36" elementType="C" x2="12.976600" y2="-4.843100"/>
<atom id="a37" elementType="C" x2="12.598400" y2="-3.422400"/>
<atom id="a38" elementType="C" x2="11.791200" y2="-3.592500">
<atomParity atomRefs4="a38 a16 a37 a40">1</atomParity>
</atom>
<atom id="a39" elementType="C" x2="14.383800" y2="-3.237800"/>
<atom id="a40" elementType="C" x2="11.534900" y2="-4.376700"/>
<atom id="a41" elementType="C" x2="12.085900" y2="-4.990700"/>
<atom id="a42" elementType="C" x2="9.881900" y2="-2.534500">
<atomParity atomRefs4="a42 a18 a43 a44">1</atomParity>
</atom>
<atom id="a43" elementType="C" x2="10.433000" y2="-3.148600"/>
<atom id="a44" elementType="C" x2="9.074700" y2="-2.704600"/>
<atom id="a45" elementType="C" x2="8.818400" y2="-3.488900"/>
<atom id="a46" elementType="C" x2="11.829500" y2="-5.775000"/>
<atom id="a47" elementType="C" x2="8.011200" y2="-3.659000"/>
<atom id="a48" elementType="C" x2="9.369400" y2="-4.102900"/>
<atom id="a49" elementType="C" x2="9.587300" y2="-1.136300"/>
<atom id="a50" elementType="C" x2="9.843600" y2="-0.352100">
<atomParity atomRefs4="a50 a21 a51 a49">1</atomParity>
</atom>
<atom id="a51" elementType="C" x2="10.650900" y2="-0.182000"/>
<atom id="a52" elementType="C" x2="16.447600" y2="-2.526900"/>
<atom id="a53" elementType="C" x2="2.975600" y2="6.232400">
<atomParity atomRefs4="a53 a64 a58 a22">1</atomParity>
</atom>
<atom id="a54" elementType="C" x2="12.009100" y2="-0.625900"/>
<atom id="a55" elementType="C" x2="8.997900" y2="1.660200">
<atomParity atomRefs4="a55 a25 a56 a62">1</atomParity>
</atom>
<atom id="a56" elementType="C" x2="9.548900" y2="1.046100"/>
<atom id="a57" elementType="C" x2="12.124200" y2="-7.173200"/>
<atom id="a58" elementType="C" x2="2.154900" y2="6.147500"/>
<atom id="a59" elementType="C" x2="4.884800" y2="5.174400">
<atomParity atomRefs4="a59 a23 a68 a66">1</atomParity>
</atom>
<atom id="a60" elementType="C" x2="4.923200" y2="2.992000">
<atomParity atomRefs4="a60 a26 a73 a63">1</atomParity>
</atom>
<atom id="a61" elementType="C" x2="1.820700" y2="6.901900"/>
<atom id="a62" elementType="C" x2="9.254200" y2="2.444400"/>
<atom id="a63" elementType="C" x2="4.115900" y2="2.821900"/>
<atom id="a64" elementType="C" x2="3.526600" y2="5.618300"/>
<atom id="a65" elementType="C" x2="2.434800" y2="7.452800"/>
<atom id="a66" elementType="C" x2="5.692100" y2="5.344500"/>
<atom id="a67" elementType="C" x2="6.832400" y2="1.934000">
<atomParity atomRefs4="a67 a27 a74 a80">1</atomParity>
</atom>
<atom id="a68" elementType="C" x2="4.628500" y2="4.390200"/>
<atom id="a69" elementType="C" x2="12.179300" y2="-1.433200"/>
<atom id="a70" elementType="C" x2="12.816400" y2="-0.455700"/>
<atom id="a71" elementType="C" x2="11.838900" y2="0.181400"/>
<atom id="a72" elementType="C" x2="3.859600" y2="2.037600"/>
<atom id="a73" elementType="C" x2="5.474200" y2="2.377900"/>
<atom id="a74" elementType="C" x2="7.639700" y2="2.104100"/>
<atom id="a75" elementType="C" x2="10.061500" y2="2.614500"/>
<atom id="a76" elementType="C" x2="3.079000" y2="1.786200"/>
<atom id="a77" elementType="C" x2="5.948400" y2="6.128700"/>
<atom id="a78" elementType="C" x2="4.341100" y2="1.373700"/>
<atom id="a79" elementType="C" x2="3.079000" y2="0.961200"/>
<atom id="a80" elementType="C" x2="6.576100" y2="1.149800"/>
<atom id="a81" elementType="C" x2="2.364500" y2="2.198700"/>
<atom id="a82" elementType="C" x2="10.317800" y2="3.398700"/>
<atom id="a83" elementType="C" x2="10.612500" y2="2.000500"/>
<atom id="a84" elementType="C" x2="2.364500" y2="0.548700"/>
<atom id="a85" elementType="C" x2="5.464600" y2="6.797000"/>
<atom id="a86" elementType="C" x2="1.650000" y2="1.786200"/>
<atom id="a87" elementType="C" x2="1.650000" y2="0.961200"/>
<atom id="a88" elementType="C" x2="11.125100" y2="3.568800"/>
<atom id="a89" elementType="C" x2="11.419800" y2="2.170600"/>
<atom id="a90" elementType="C" x2="6.734900" y2="7.207300"/>
<atom id="a91" elementType="C" x2="11.676100" y2="2.954800"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a37" order="2"/>
<bond atomRefs2="a2 a39" order="2"/>
<bond atomRefs2="a3 a43" order="2"/>
<bond atomRefs2="a4 a51" order="1"/>
<bond atomRefs2="a4 a54" order="1"/>
<bond atomRefs2="a5 a49" order="2"/>
<bond atomRefs2="a6 a52" order="2"/>
<bond atomRefs2="a7 a56" order="2"/>
<bond atomRefs2="a8 a64" order="2"/>
<bond atomRefs2="a9 a65" order="2"/>
<bond atomRefs2="a10 a68" order="2"/>
<bond atomRefs2="a11 a73" order="2"/>
<bond atomRefs2="a12 a74" order="2"/>
<bond atomRefs2="a13 a80" order="1"/>
<bond atomRefs2="a14 a91" order="1"/>
<bond atomRefs2="a15 a33" order="1"/>
<bond atomRefs2="a15 a36" order="1"/>
<bond atomRefs2="a15 a37" order="1"/>
<bond atomRefs2="a38 a16" order="1"/>
<bond atomRefs2="a16 a43" order="1"/>
<bond atomRefs2="a17 a19" order="1"/>
<bond atomRefs2="a17 a39" order="1"/>
<bond atomRefs2="a42 a18" order="1"/>
<bond atomRefs2="a18 a49" order="1"/>
<bond atomRefs2="a19 a52" order="1"/>
<bond atomRefs2="a20 a46" order="1"/>
<bond atomRefs2="a20 a57" order="2"/>
<bond atomRefs2="a50 a21" order="1"/>
<bond atomRefs2="a21 a56" order="1"/>
<bond atomRefs2="a22 a53" order="1"/>
<bond atomRefs2="a22 a65" order="1"/>
<bond atomRefs2="a59 a23" order="1"/>
<bond atomRefs2="a23 a64" order="1"/>
<bond atomRefs2="a24 a52" order="1"/>
<bond atomRefs2="a55 a25" order="1"/>
<bond atomRefs2="a25 a74" order="1"/>
<bond atomRefs2="a60 a26" order="1"/>
<bond atomRefs2="a26 a68" order="1"/>
<bond atomRefs2="a67 a27" order="1"/>
<bond atomRefs2="a27 a73" order="1"/>
<bond atomRefs2="a28 a57" order="1"/>
<bond atomRefs2="a29 a57" order="1"/>
<bond atomRefs2="a30 a78" order="1"/>
<bond atomRefs2="a30 a79" order="1"/>
<bond atomRefs2="a31 a77" order="1"/>
<bond atomRefs2="a31 a90" order="1"/>
<bond atomRefs2="a32 a85" order="1"/>
<bond atomRefs2="a32 a90" order="2"/>
<bond atomRefs2="a33 a34" order="1"/>
<bond atomRefs2="a33 a39" order="1"/>
<bond atomRefs2="a34 a35" order="1"/>
<bond atomRefs2="a35 a36" order="1"/>
<bond atomRefs2="a37 a38" order="1"/>
<bond atomRefs2="a38 a40" order="1"/>
<bond atomRefs2="a40 a41" order="1"/>
<bond atomRefs2="a41 a46" order="1"/>
<bond atomRefs2="a42 a43" order="1"/>
<bond atomRefs2="a42 a44" order="1"/>
<bond atomRefs2="a44 a45" order="1"/>
<bond atomRefs2="a45 a47" order="1"/>
<bond atomRefs2="a45 a48" order="1"/>
<bond atomRefs2="a49 a50" order="1"/>
<bond atomRefs2="a50 a51" order="1"/>
<bond atomRefs2="a53 a58" order="1"/>
<bond atomRefs2="a53 a64" order="1"/>
<bond atomRefs2="a54 a69" order="1"/>
<bond atomRefs2="a54 a70" order="1"/>
<bond atomRefs2="a54 a71" order="1"/>
<bond atomRefs2="a55 a56" order="1"/>
<bond atomRefs2="a55 a62" order="1"/>
<bond atomRefs2="a58 a61" order="1"/>
<bond atomRefs2="a59 a66" order="1"/>
<bond atomRefs2="a59 a68" order="1"/>
<bond atomRefs2="a60 a63" order="1"/>
<bond atomRefs2="a60 a73" order="1"/>
<bond atomRefs2="a61 a65" order="1"/>
<bond atomRefs2="a62 a75" order="1"/>
<bond atomRefs2="a63 a72" order="1"/>
<bond atomRefs2="a66 a77" order="1"/>
<bond atomRefs2="a67 a74" order="1"/>
<bond atomRefs2="a67 a80" order="1"/>
<bond atomRefs2="a72 a76" order="1"/>
<bond atomRefs2="a72 a78" order="2"/>
<bond atomRefs2="a75 a82" order="2"/>
<bond atomRefs2="a75 a83" order="1"/>
<bond atomRefs2="a76 a79" order="1"/>
<bond atomRefs2="a76 a81" order="2"/>
<bond atomRefs2="a77 a85" order="2"/>
<bond atomRefs2="a79 a84" order="2"/>
<bond atomRefs2="a81 a86" order="1"/>
<bond atomRefs2="a82 a88" order="1"/>
<bond atomRefs2="a83 a89" order="2"/>
<bond atomRefs2="a84 a87" order="1"/>
<bond atomRefs2="a86 a87" order="2"/>
<bond atomRefs2="a88 a91" order="2"/>
<bond atomRefs2="a89 a91" order="1"/>
</bondArray>
</molecule>
<molecule id="Desmopressin">
<atomArray>
<atom id="a1" elementType="N" x2="0.000000" y2="-7.864600"/>
<atom id="a2" elementType="C" x2="0.674100" y2="-7.460100"/>
<atom id="a3" elementType="C" x2="1.393200" y2="-7.864600"/>
<atom id="a4" elementType="N" x2="2.112200" y2="-7.460100"/>
<atom id="a5" elementType="C" x2="2.831300" y2="-7.864600"/>
<atom id="a6" elementType="C" x2="3.550300" y2="-7.460100">
<atomParity atomRefs4="a6 a12 a7 a5">1</atomParity>
</atom>
<atom id="a7" elementType="N" x2="4.269300" y2="-7.864600"/>
<atom id="a8" elementType="C" x2="4.943500" y2="-7.460100"/>
<atom id="a9" elementType="O" x2="5.662500" y2="-7.864600"/>
<atom id="a10" elementType="O" x2="0.674100" y2="-6.651200"/>
<atom id="a11" elementType="O" x2="2.831300" y2="-8.718400"/>
<atom id="a12" elementType="C" x2="3.550300" y2="-6.651200"/>
<atom id="a13" elementType="C" x2="2.831300" y2="-6.246700"/>
<atom id="a14" elementType="C" x2="2.831300" y2="-5.437800"/>
<atom id="a15" elementType="N" x2="2.112200" y2="-5.033300"/>
<atom id="a16" elementType="C" x2="4.943500" y2="-6.651200">
<atomParity atomRefs4="a16 a8 a17 a18">1</atomParity>
</atom>
<atom id="a17" elementType="C" x2="4.314300" y2="-6.156800"/>
<atom id="a18" elementType="N" x2="5.617600" y2="-6.156800"/>
<atom id="a19" elementType="C" x2="4.539000" y2="-5.392900"/>
<atom id="a20" elementType="C" x2="5.347900" y2="-5.392900"/>
<atom id="a21" elementType="C" x2="6.336600" y2="-6.561300"/>
<atom id="a22" elementType="C" x2="7.055700" y2="-6.156800">
<atomParity atomRefs4="a22 a21 a28 a23">1</atomParity>
</atom>
<atom id="a23" elementType="N" x2="7.774700" y2="-6.561300"/>
<atom id="a24" elementType="C" x2="8.448800" y2="-6.156800"/>
<atom id="a25" elementType="C" x2="9.167800" y2="-6.561300">
<atomParity atomRefs4="a25 a32 a26 a24">1</atomParity>
</atom>
<atom id="a26" elementType="N" x2="9.886900" y2="-6.156800"/>
<atom id="a27" elementType="O" x2="6.336600" y2="-7.415200"/>
<atom id="a28" elementType="C" x2="7.055700" y2="-5.347900"/>
<atom id="a29" elementType="S" x2="6.336600" y2="-4.943500"/>
<atom id="a30" elementType="S" x2="6.336600" y2="-4.134500"/>
<atom id="a31" elementType="O" x2="8.448800" y2="-5.347900"/>
<atom id="a32" elementType="C" x2="9.167800" y2="-7.415200"/>
<atom id="a33" elementType="C" x2="9.886900" y2="-7.819700"/>
<atom id="a34" elementType="O" x2="9.886900" y2="-8.628600"/>
<atom id="a35" elementType="N" x2="10.606000" y2="-7.415200"/>
<atom id="a36" elementType="C" x2="9.886900" y2="-5.347900"/>
<atom id="a37" elementType="C" x2="10.606000" y2="-4.943500">
<atomParity atomRefs4="a37 a39 a44 a36">1</atomParity>
</atom>
<atom id="a38" elementType="O" x2="9.167800" y2="-4.943500"/>
<atom id="a39" elementType="C" x2="11.325000" y2="-5.347900"/>
<atom id="a40" elementType="C" x2="12.044100" y2="-4.943500"/>
<atom id="a41" elementType="C" x2="12.763100" y2="-5.347900"/>
<atom id="a42" elementType="N" x2="13.482200" y2="-4.943500"/>
<atom id="a43" elementType="O" x2="12.763100" y2="-6.201800"/>
<atom id="a44" elementType="N" x2="10.606000" y2="-4.134500"/>
<atom id="a45" elementType="C" x2="11.325000" y2="-2.876200"/>
<atom id="a46" elementType="C" x2="11.325000" y2="-3.730000"/>
<atom id="a47" elementType="C" x2="10.606000" y2="-2.471700"/>
<atom id="a48" elementType="C" x2="9.886900" y2="-2.876200">
<atomParity atomRefs4="a48 a47 a61 a49">1</atomParity>
</atom>
<atom id="a49" elementType="C" x2="9.886900" y2="-3.730000"/>
<atom id="a50" elementType="C" x2="12.763100" y2="-2.876200"/>
<atom id="a51" elementType="C" x2="12.763100" y2="-3.730000"/>
<atom id="a52" elementType="C" x2="12.044100" y2="-2.471700"/>
<atom id="a53" elementType="C" x2="12.044100" y2="-4.134500"/>
<atom id="a54" elementType="N" x2="7.055700" y2="-2.876200"/>
<atom id="a55" elementType="C" x2="6.336600" y2="-2.471700"/>
<atom id="a56" elementType="C" x2="5.617600" y2="-2.876200"/>
<atom id="a57" elementType="C" x2="5.617600" y2="-3.730000"/>
<atom id="a58" elementType="C" x2="8.448800" y2="-2.876200"/>
<atom id="a59" elementType="O" x2="8.448800" y2="-3.730000"/>
<atom id="a60" elementType="C" x2="7.774700" y2="-2.471700">
<atomParity atomRefs4="a60 a63 a54 a58">1</atomParity>
</atom>
<atom id="a61" elementType="N" x2="9.167800" y2="-2.471700"/>
<atom id="a62" elementType="O" x2="9.167800" y2="-4.134500"/>
<atom id="a63" elementType="C" x2="7.774700" y2="-1.662800"/>
<atom id="a64" elementType="C" x2="9.167800" y2="-1.662800"/>
<atom id="a65" elementType="C" x2="8.448800" y2="-1.258300"/>
<atom id="a66" elementType="C" x2="9.886900" y2="-1.258300"/>
<atom id="a67" elementType="C" x2="9.886900" y2="-0.404500"/>
<atom id="a68" elementType="C" x2="8.448800" y2="-0.404500"/>
<atom id="a69" elementType="C" x2="9.167800" y2="0.000000"/>
<atom id="a70" elementType="O" x2="6.336600" y2="-1.662800"/>
<atom id="a71" elementType="O" x2="10.606000" y2="0.000000"/>
<atom id="a72" elementType="C" x2="1.393200" y2="-5.437800"/>
<atom id="a73" elementType="N" x2="1.393200" y2="-6.246700"/>
<atom id="a74" elementType="N" x2="0.674100" y2="-5.033300"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="1"/>
<bond atomRefs2="a2 a3" order="1"/>
<bond atomRefs2="a2 a10" order="2"/>
<bond atomRefs2="a3 a4" order="1"/>
<bond atomRefs2="a4 a5" order="1"/>
<bond atomRefs2="a5 a6" order="1"/>
<bond atomRefs2="a5 a11" order="2"/>
<bond atomRefs2="a6 a7" order="1"/>
<bond atomRefs2="a6 a12" order="1"/>
<bond atomRefs2="a7 a8" order="1"/>
<bond atomRefs2="a8 a9" order="2"/>
<bond atomRefs2="a16 a8" order="1"/>
<bond atomRefs2="a12 a13" order="1"/>
<bond atomRefs2="a13 a14" order="1"/>
<bond atomRefs2="a14 a15" order="1"/>
<bond atomRefs2="a15 a72" order="1"/>
<bond atomRefs2="a16 a17" order="1"/>
<bond atomRefs2="a16 a18" order="1"/>
<bond atomRefs2="a17 a19" order="1"/>
<bond atomRefs2="a18 a20" order="1"/>
<bond atomRefs2="a18 a21" order="1"/>
<bond atomRefs2="a19 a20" order="1"/>
<bond atomRefs2="a22 a21" order="1"/>
<bond atomRefs2="a21 a27" order="2"/>
<bond atomRefs2="a22 a23" order="1"/>
<bond atomRefs2="a22 a28" order="1"/>
<bond atomRefs2="a23 a24" order="1"/>
<bond atomRefs2="a24 a25" order="1"/>
<bond atomRefs2="a24 a31" order="2"/>
<bond atomRefs2="a25 a26" order="1"/>
<bond atomRefs2="a25 a32" order="1"/>
<bond atomRefs2="a26 a36" order="1"/>
<bond atomRefs2="a28 a29" order="1"/>
<bond atomRefs2="a29 a30" order="1"/>
<bond atomRefs2="a30 a57" order="1"/>
<bond atomRefs2="a32 a33" order="1"/>
<bond atomRefs2="a33 a34" order="2"/>
<bond atomRefs2="a33 a35" order="1"/>
<bond atomRefs2="a36 a37" order="1"/>
<bond atomRefs2="a36 a38" order="2"/>
<bond atomRefs2="a37 a39" order="1"/>
<bond atomRefs2="a37 a44" order="1"/>
<bond atomRefs2="a39 a40" order="1"/>
<bond atomRefs2="a40 a41" order="1"/>
<bond atomRefs2="a41 a42" order="1"/>
<bond atomRefs2="a41 a43" order="2"/>
<bond atomRefs2="a44 a49" order="1"/>
<bond atomRefs2="a45 a47" order="1"/>
<bond atomRefs2="a45 a52" order="1"/>
<bond atomRefs2="a45 a46" order="2"/>
<bond atomRefs2="a46 a53" order="1"/>
<bond atomRefs2="a48 a47" order="1"/>
<bond atomRefs2="a48 a61" order="1"/>
<bond atomRefs2="a48 a49" order="1"/>
<bond atomRefs2="a49 a62" order="2"/>
<bond atomRefs2="a50 a51" order="1"/>
<bond atomRefs2="a50 a52" order="2"/>
<bond atomRefs2="a51 a53" order="2"/>
<bond atomRefs2="a54 a55" order="1"/>
<bond atomRefs2="a54 a60" order="1"/>
<bond atomRefs2="a55 a56" order="1"/>
<bond atomRefs2="a55 a70" order="2"/>
<bond atomRefs2="a56 a57" order="1"/>
<bond atomRefs2="a58 a59" order="2"/>
<bond atomRefs2="a58 a60" order="1"/>
<bond atomRefs2="a58 a61" order="1"/>
<bond atomRefs2="a60 a63" order="1"/>
<bond atomRefs2="a63 a65" order="1"/>
<bond atomRefs2="a64 a66" order="2"/>
<bond atomRefs2="a64 a65" order="1"/>
<bond atomRefs2="a65 a68" order="2"/>
<bond atomRefs2="a66 a67" order="1"/>
<bond atomRefs2="a67 a69" order="2"/>
<bond atomRefs2="a67 a71" order="1"/>
<bond atomRefs2="a68 a69" order="1"/>
<bond atomRefs2="a72 a73" order="2"/>
<bond atomRefs2="a72 a74" order="1"/>
</bondArray>
</molecule>
</cml>