10315050
  -OEChem-04192422263D

 34 35  0     0  0  0  0  0  0999 V2000
   -0.8687    1.9291    1.6372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688    1.9291   -1.6372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070    1.9305    1.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    1.9305   -1.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8653    0.2367   -0.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653    0.2367    0.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186   -2.6582   -2.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -2.6582    2.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218   -1.3316   -2.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5218   -1.3316    2.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244    0.2329   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244    0.2328    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627   -0.6189   -0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3627   -0.6189    0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4775    1.0890    0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4774    1.0890   -0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541   -0.6144   -1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541   -0.6144    1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688    1.0935    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689    1.0936   -0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071    0.2419   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071    0.2419    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163   -1.5306   -1.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -1.5306    1.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2700   -1.2598   -1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2700   -1.2598    1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556    2.4399    2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    1.8323   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5481    1.7943    1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9982    2.4433   -1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1299   -0.4149   -1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1299   -0.4150    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104   -3.2666   -2.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8105   -3.2667    2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 27  1  0  0  0  0
  2 16  1  0  0  0  0
  2 28  1  0  0  0  0
  3 19  1  0  0  0  0
  3 29  1  0  0  0  0
  4 20  1  0  0  0  0
  4 30  1  0  0  0  0
  5 21  1  0  0  0  0
  5 31  1  0  0  0  0
  6 22  1  0  0  0  0
  6 32  1  0  0  0  0
  7 23  1  0  0  0  0
  7 33  1  0  0  0  0
  8 24  1  0  0  0  0
  8 34  1  0  0  0  0
  9 23  2  0  0  0  0
 10 24  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 25  1  0  0  0  0
 18 22  1  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10315050

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.53
10 -0.57
13 0.09
14 0.09
15 0.08
16 0.08
17 -0.15
18 -0.15
19 0.08
2 -0.53
20 0.08
21 0.08
22 0.08
23 0.63
24 0.63
25 0.15
26 0.15
27 0.45
28 0.45
29 0.45
3 -0.53
30 0.45
31 0.45
32 0.45
33 0.5
34 0.5
4 -0.53
5 -0.53
6 -0.53
7 -0.65
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 donor
1 10 acceptor
1 2 donor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 7 9 23 anion
3 8 10 24 anion
6 11 13 15 17 19 21 rings
6 12 14 16 18 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
621

> <PUBCHEM_CONFORMER_ID>
009D652A00000002

> <PUBCHEM_MMFF94_ENERGY>
83.6993

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.183

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17968662738571438451
11370993 70 17632858594788565958
11578080 2 17618165850624050672
11640471 11 18410856559640101381
12236239 1 18410569587110422665
12592029 89 18201732733819119086
12716301 132 17202746164278458003
12788726 201 17980203311459488870
13140716 1 17487328494631160639
13538477 17 18270666679841691535
13583140 156 17967809445261814733
13965767 371 17909562661502994177
14817 1 16912798376554609158
15309172 13 17458064880429603224
15375462 175 17703781510022465011
16752209 62 17916566709954305975
16945 1 18338780278199286660
1813 80 17903348209304058106
18219364 16 17095516314380592322
20600515 1 15039933894047196407
20691752 17 18194982755016784975
21330990 113 14456161307730314026
21756936 100 18117581710699246444
229495 10 17896576450178714333
23402539 116 17346870156984523293
23419403 2 15452259185294042161
23493267 7 18343589538202178483
23557571 272 17060336374935783272
23559900 14 16988853778582662612
238 59 16591636549314935326
298252 57 18201726166734683710
3052486 1 17630583787078072031
3286 77 16878496834993112922
350125 39 16982678727617387953
4340502 62 17894633669251962307
474 4 18186802491390316920
633830 44 18261973867771612300
77492 1 18410567388081866369
8272917 22 17895752890278885457

> <PUBCHEM_SHAPE_MULTIPOLES>
435.22
6.37
2.21
2.14
0
0.58
0
-2.54
0
0
0
0
1.04
-2

> <PUBCHEM_SHAPE_SELFOVERLAP>
972.715

> <PUBCHEM_SHAPE_VOLUME>
229.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$