19777735
  -OEChem-04252404003D

 35 36  0     1  0  0  0  0  0999 V2000
    1.8480    0.3090   -0.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3070    0.1241    0.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827    2.1041   -0.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7662   -1.2258   -1.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8839    0.4630    0.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509    0.0013    0.1726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7039   -0.0878   -0.7107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5516   -0.8253    1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487   -1.5106   -0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268   -2.2535    1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455   -2.2759    0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695   -0.3950   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672    0.8647   -0.2399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7651    0.8299   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134    0.7614    1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842    0.0283   -0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963    3.0881    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820    1.0453    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    0.2836   -1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4173   -0.8558    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537   -0.3339    2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2349   -1.4980   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989   -2.0752   -1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491   -2.7700    2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660   -2.8084    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324   -3.3142    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367   -1.8517    1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3184    1.8101   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147    0.1258    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9327    1.6314    1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -1.0389   -0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858    0.2591   -1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839    2.8534    1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907    4.0573    0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0782    3.1447   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  2  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19777735

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
91
364
377
106
180
141
430
161
520
451
238
7
73
534
38
41
416
88
43
50
237
427
60
484
56
75
475
556
81
453
2
74
491
118
46
260
371
466
139
16
39
11
388
278
49
360
15
340
10
172
25
294
309
70
8
290
215
98
202
9
334
225
17
550
23
108
66
102
89
169
528
20
268
217
301
306
136
13
339
165
509
305
297
207
193
235
122
33
143
97
559
187
176
62
19
179
317
211
571
288
113
356
341
92
5
553
228
45
71
478
109
37
479
203
115
399
489
239
423
18
174

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
12 0.66
13 -0.05
14 0.66
15 -0.05
16 0.38
17 0.28
2 -0.3
28 0.1
29 0.1
3 -0.43
30 0.1
4 -0.57
5 -0.57
6 0.06
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 4 acceptor
1 5 acceptor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
012DC8C700000001

> <PUBCHEM_MMFF94_ENERGY>
25.1334

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 17561368353051280600
11315181 36 17895470449435732088
12173636 292 18410292484647861495
122479 349 18411985728254446228
12532896 13 18264215716509842023
12633257 1 17676477351124297408
13024252 1 17894912987970772495
13583140 156 18059852909318330802
14178342 30 18187090559184297634
14251764 38 18271517715070221848
15279308 16 18343871008519892766
15534591 1 18338232670264549121
16945 1 18264230087681528135
1741750 31 18341052908720493089
18186145 218 18118129069282488700
19489759 90 18341041987072080224
20645477 56 18343026574968177437
20645477 70 16701750350119526790
20871999 31 12247673834318106393
212916 134 18337378366872843512
21339142 149 18335701675885782411
21524375 3 18335984151758658805
22926399 37 16128657461444376506
2306618 200 17846504776164298346
23402539 116 18336539512678909135
23419403 2 14977678909895945223
23557571 272 18270419276692769230
23559900 14 17897438626451507124
27216 239 18272649086215999796
305870 269 18043531603685013169
5706482 22 18113900446678684107
573450 72 18187634834804123338
90127 26 18270686480427006872

> <PUBCHEM_SHAPE_MULTIPOLES>
320.51
8.18
2.47
1.2
11.92
0.92
0.11
3.76
0.96
-3.7
0.6
0.29
-0.43
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
648.676

> <PUBCHEM_SHAPE_VOLUME>
185.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$