12003251
 OpenBabel05082101313D

 31 30  0  0  1  0  0  0  0  0999 V2000
   -1.3539   -0.5200    1.6342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4562    0.9774   -1.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7284   -0.4909   -0.6860 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146    1.0584   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0172    0.1805    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931   -0.5296    0.2129 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4401    0.9429    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161    0.2697   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.4997    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964   -1.9900   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8537    0.1136   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053   -1.0117   -0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1262    1.4994    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898    2.1064   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2496    0.8255   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051   -0.8735    0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.4817    1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840    1.6004    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071    1.2881    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8952   -0.5171    1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2759   -1.1735    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2212   -2.5810    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.0859   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691   -2.4536    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -0.3166   -1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -1.1803   -1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304   -1.9716   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9783   -1.1648    2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118    1.8325    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179    1.4864    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792    2.2027    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  8  2  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  1  1  1  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12003251

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
27
1127
89
399
493
753
281
115
253
1215
1450
425
54
487
155
703
194
1487
853
540
1406
491
184
251
300
582
135
12
1403
1012
19
999
655
366
495
204
1203
1172
11
573
1317
32
1043
435
1249
20
252
1045
662
1435
302
8
964
1354
670
617
1152
782
936
950
397
242
1233
74
436
1257
1022
956
672
1148
1048
345
5
3
98
408
656
1
484
1407
570
1236
1347
2
373
365
198
42
324
668
396
742
227
1161
29
103
31
1157
542
46
378
867
1208
879
1166
275
1177
463
1337
1276
428
1232
684
544
1329
735
77
1198
39
1449
18
704
1194
920
313
364
348
1182
1301
991
457
464
1175
14
392
247
222
765
557
123
682
341
600
127
291
581
100
409
256
234
937
13
205
1421
320
150
287
214
431
813
797
121
35
47
1405
1049
216
1244
48
1113
41
678
728
164
1495
889
796
44
516
81
1164
117
1110
1358
1308
1241
4
215
1489
132
551
1398
986
394
166
519
1033
1401
443
84
146
843
531
906
92
389
7
935
112
621
523
114
539
904
265
583
1490
496
1410
946
390
822
1476
180
676
1459
445
638
1343
379
597
885
669
375
311
1499
1200
6
9
863
914
807
50
124
400
598
374
73
15
871
318
970
618
1199
522
651
220
960
267
1076
208
418
337
70
606
974
294
646
24
1399
144
101
572
501
1304
1312
647
1396
139
244
926
449
377
1384
922
1397

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
11 0.45
13 0.06
2 -0.57
28 0.4
3 -0.57
5 0.06
6 0.4
8 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
4 4 5 7 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
4

>  <PUBCHEM_CONFORMER_ID>
00B727B300000059

>  <PUBCHEM_MMFF94_ENERGY>
14.7489

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.475

>  <PUBCHEM_SHAPE_FINGERPRINT>
12186901 62 17023743403586138070
124424 183 17418374675451797576
12932764 1 18127143076392839352
13024252 1 14779256523684426199
13296908 3 17968663829746300362
14144814 61 18261106370371923392
14577589 140 18334861627411215635
14993402 34 18040705987819485487
17834074 16 18412545427044302910
18186145 218 18408880711638655992
18511873 20 18408324384498425024
190213 19 17675923213794940416
19050596 39 8862949363980592540
19107657 47 16487257651642582600
20279233 1 18411418432247555130
20281407 28 18186522116114917154
20281475 54 17967253096335634026
20645477 70 18343582924279629542
22485316 2 18411134745383779474
23048698 100 17203890777847952032
23402539 116 18131061654704575821
23559900 14 18130216176964247792
265663 24 17489582364012349933
3248919 1 17823415066720509632
57812782 119 17275102838194971345
69090 78 18341043090557162279
74978 22 18339083795291032320
93112 12 18410856607237877188

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
7.51
1.5
1.05
4.71
0.3
-0.07
0.33
0.17
-0.34
0.06
-0.03
-0.01
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
473.966

>  <PUBCHEM_SHAPE_VOLUME>
154.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
