520296
 OpenBabel05082101313D

 42 42  0  0  1  0  0  0  0  0999 V2000
    3.1859    0.0929   -0.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6568    1.8160   -1.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -0.4536   -0.2727 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6852   -1.7770   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364   -2.3984   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575   -0.6381    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097   -1.5158   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407   -2.1057    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783    0.6181    1.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2711   -1.1957    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298    1.7435    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0632    0.1621    0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452    1.2338   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239    1.0248    0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7364    1.2544   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9693    2.1389   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    0.2696   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267   -2.4771   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263   -1.6180   -2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388   -3.3502   -0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144   -2.6574    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584   -0.8990    1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673   -1.4650    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -1.3381   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013   -0.5468    0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067   -2.3073    1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857   -3.0707   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    0.9633    2.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9645    0.3609    2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1194   -1.7111    0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5091   -1.0769   -0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666    2.2093    0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.5223    1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990    0.0179    1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419    0.7128    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1334    1.9871    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1422    0.5420    1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9870    0.3131   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9136    1.7163   -1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2484    2.2893   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7822    3.1213   -0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8206    1.6839   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  6  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
520296

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
439
166
10
537
43
467
152
297
566
563
106
350
9
255
547
160
411
8
68
507
15
446
2
45
13
593
224
552
233
247
67
243
285
280
20
56
310
335
540
276
475
72
518
103
147
3
204
110
52
40
470
146
496
77
409
75
400
7
513
78
71
534
177
386
85
50
543
463
221
143
371
27
438
210
509
218
452
364
63
259
461
61
237
83
523
22
565
14
205
427
137
209
373
203
192
525
383
39
5
482
486
70
521
273
37
516
214
315
404
307
303
423
363
410
349
129
442
381
305
136
94
36
440
510
271

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.06
13 0.66
2 -0.57
3 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 16 hydrophobe
1 2 acceptor
6 1 3 6 9 11 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0007F068000000A6

>  <PUBCHEM_MMFF94_ENERGY>
14.5283

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18272371996585501937
10730089 43 17967250871368547061
12363563 72 8862946086677829095
12596602 18 17023184985139738105
14123255 352 18408606972108834277
1420 369 8862939489972046285
14251710 61 9223228551088627927
14251764 38 17973436612460669589
14252887 29 13695857143512492178
14347424 109 7781504950570583263
14774955 27 18408602535671472149
14848178 96 18341051818183817817
14957384 54 18336819896375100352
17834072 32 18408888442896312949
1798214 55 18342738533081215489
18186145 218 16988011625162936666
193927 3 8502657017208494875
20403669 9 8646768898376122481
20621476 13 18342452630152049833
20767249 462 18412824702839288131
212916 134 16805892776056774219
21388113 180 18115300069447598669
21503847 285 18040156214852101870
21864079 5 18198054979135211672
23503958 25 18128260188469670626
23559900 14 18057882451037267771
23590187 32 18410578413473788357
341906 21 18337101354335446171
4028521 119 18059578022367641699
43658 37 18201147785507158259
5352402 22 11891338621394006625
7062679 13 10375870762493813045
7808743 9 18264494055907225620
88748 71 10231768789911059477

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
11.6
2.69
1.3
11.66
0.53
0.29
-10.5
-1.86
0.51
-0.5
-0.86
-0.33
0.67

>  <PUBCHEM_SHAPE_SELFOVERLAP>
605.292

>  <PUBCHEM_SHAPE_VOLUME>
194.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
