6437368
  -OEChem-09272321083D

 66 68  0     1  0  0  0  0  0999 V2000
   -4.8014   -0.3186   -0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0687    1.5341   -1.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5034   -3.0080   -0.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6910   -3.7589   -0.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592   -2.3998    0.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944    0.6283    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637   -0.6118    1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839    0.2431   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0528   -1.5036    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163   -0.9649   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745   -2.0069   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618    1.2994   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863    1.2631    1.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067    1.6496    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927    1.1355    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8063   -1.4322   -2.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4361    2.1361   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572    1.8040   -0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1049   -0.9457    0.9934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8394    2.7393   -1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608    2.9930   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8780    0.0638    2.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108    3.5829   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8588   -1.6304    0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7486   -2.3108    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4176   -0.3012    1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9132   -1.2063    1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7536   -0.9588   -0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6057   -2.3572    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.4146   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3962   -2.8385   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    2.2976   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    1.2584   -1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151    2.2221    1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373    0.5880    2.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8130    1.4714    2.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2814    1.2879   -0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3325    2.6084   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6016    1.8587    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566    1.2588    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0995    0.1213   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2766   -1.4995   -2.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352   -2.4272   -1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295   -0.7883   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7735   -1.7243    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681    0.7460   -0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192    2.3099   -2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3868    3.5617    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8400    0.2769    2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243   -0.3385    2.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789    0.3980   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508    4.2508   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753    3.7100    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7307   -3.8603    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 25  1  0  0  0  0
  2 25  1  0  0  0  0
  2 65  1  0  0  0  0
  3 28  1  0  0  0  0
  3 30  1  0  0  0  0
  4 28  1  0  0  0  0
  4 66  1  0  0  0  0
  5 30  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 18 51  1  0  0  0  0
 19 23  1  0  0  0  0
 19 27  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 26  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 58  1  0  0  0  0
 26 62  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 63  1  0  0  0  0
 29 30  1  0  0  0  0
 29 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6437368

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
60
458
204
16
141
162
12
382
34
172
347
542
187
289
477
64
75
145
211
91
115
52
462
114
246
296
154
116
40
244
27
304
324
350
431
36
369
147
318
254
234
224
237
214
448
401
10
359
48
140
30
532
486
53
488
504
158
467
3
363
103
319
429
252
506
213
262
257
100
326
343
360
107
456
385
238
127
126
129
450
61
274
132
264
55
151
146
446
6
515
445
35
379
63
423
73
279
245
408
438
62
49
519
312
82
124
83
437
471
524
99
169
233
134
17
272
391
424
368
457
482
403
97
74
7
384
2
28
505
218
302
378
110
543
418
56
442
398
455
293
166
112
58
357
23
86
405
535
194
485
18
286
41
526
71
469
250
42
54
396
374
175
280
421
367
309
517
4
267
206
346
328
11
165
68
171
373
38
460
499
128
24
388
133
121
37
509
522
464
106
447
98
327
85
419
393
14
5
479
263
186
57
362
389
189
525
232
440
192
282
266
503
39
182
32
95
9
463
311

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 -0.28
11 0.14
12 0.14
15 0.14
16 0.14
17 -0.28
18 -0.29
19 0.42
2 -0.68
20 0.14
21 0.14
22 -0.28
23 0.14
24 0.14
25 0.7
26 -0.29
27 -0.28
28 0.7
29 -0.14
3 -0.43
30 0.71
4 -0.68
5 -0.57
51 0.15
6 0.14
62 0.15
64 0.15
65 0.4
66 0.4
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 24 hydrophobe
1 4 acceptor
1 4 donor
1 5 acceptor
3 6 13 14 hydrophobe
5 3 27 28 29 30 rings
6 1 19 22 23 25 26 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
006239F800000001

> <PUBCHEM_MMFF94_ENERGY>
38.1915

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.867

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18265030567054790911
10864689 126 17835525921033621932
11014199 57 17904765827378507618
11513181 2 17982726368760084287
11552529 35 17917148428503535864
12422481 6 18121532152913753785
12596602 18 14907887267641385388
12633257 1 18271260416194907409
12788726 201 18261689107656752988
13402501 40 18412262800936891444
13583140 156 16558753463662820994
14251751 93 18261112958904470577
14251757 17 18199473177484102522
15799311 1 18340502101262187876
15927050 60 17691118237507339861
17627616 140 17826225199166106643
20764821 26 18409459093451549676
20775530 9 17908152323471119247
21796203 349 17828247360174613816
23559900 14 18342169028982197353
23572383 38 18343298150240241860
238918 7 18200314316880700702
3052486 1 18186522090408436430
3383291 50 18407757033005261811
338550 245 18187652388461945630
392239 28 18269558243467137680
460360 51 18187373176390083828
5047190 48 18051689151436038320
5085150 59 18119511168626668981
508706 21 18335986359139564965
563151 74 16916202474119533000
56633871 153 18339090405604748139
57527585 103 17752789062835025675

> <PUBCHEM_SHAPE_MULTIPOLES>
588.04
13.27
4.1
1.54
11.13
0.57
-0.3
1.69
-2.05
-2.77
0.95
-0.11
-0.15
1.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1220.922

> <PUBCHEM_SHAPE_VOLUME>
331.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$