132306345
  -OEChem-06192423273D

 31 32  0     1  0  0  0  0  0999 V2000
    1.2556   -1.4265    1.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340    0.6096   -1.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289    0.1608    0.1760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429   -0.0168   -0.8666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3774   -1.4342   -1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563   -2.5726   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316    0.4108   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995   -2.5104    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521   -0.2927    0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026    1.5816   -0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849    0.1739    1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    2.0367   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346    1.3353    0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514    0.4617   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4565    0.5966    1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7595    0.8861    1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6378    0.6498   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696   -1.5134   -2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544   -1.5971   -1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9541   -2.5587    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363   -3.5242   -0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369   -3.4263    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -2.4777   -0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346    0.0272    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773    2.1587   -1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5228   -0.3683    1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712    2.9449   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966    1.6952    0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9753    0.4574    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3400    0.9828    1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2788    1.0328    0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132306345

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
17
10
4
16
3
11
9
1
13
14
7
15
12
8
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.62
15 -0.14
16 -0.3
2 -0.57
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.73
30 0.15
31 0.15
4 0.44
7 -0.14
8 0.28
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
1 3 donor
6 7 9 10 11 12 13 rings
7 1 4 5 6 7 8 9 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>
2

> <PUBCHEM_CONFORMER_ID>
07E2D5A900000002

> <PUBCHEM_MMFF94_ENERGY>
42.6358

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.457

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18199477575504285281
10498660 4 16199874960523214577
10922049 32 18340220668696904454
10980938 120 18334287669609504516
11471102 22 18113615642828012377
11640471 11 18060131025282287393
12202030 40 13913696729408970784
12251169 10 17748827448892324137
12346645 6 18410859815446617481
12491281 212 18120087536263365376
12633257 1 17676205779756726433
14617773 55 17904750434310287494
15309172 13 18408600379065152493
15534591 1 18129381664617966878
15775835 57 18060416915321861265
15906896 17 18054791955478844606
16945 1 18261669285886433006
1813 80 17412199650494074382
18186145 218 18343586239361340284
19049666 15 17243283929844701229
20157964 124 18267302020586632925
204376 136 18337673117345604229
20510252 161 17763172944730294482
20645477 70 18189320304556728447
21524375 3 18271804669944160013
21731228 192 18335702801061556730
22802520 49 12319732566527564531
23402539 116 16988839488704378424
23419403 2 17333714509064383414
23557571 272 14116929419500010517
23558518 356 17615974747551618460
251288 83 17894925039712042643
276578 36 18343586235071413666
430814 3 18412260670548794374
4340502 62 18340221734692787163
474 4 18341900688341986153
49207404 50 18188788230964962171
633830 44 18202290207662786437
7364860 26 18270688536724538911
81228 2 17689432015374879934
81539 233 18409173194742952085
8272917 22 18338518521955424205
9999458 23 18335151868653567654

> <PUBCHEM_SHAPE_MULTIPOLES>
312.55
6.46
2.36
1.29
6.39
1.6
-0.07
-4.68
2.4
-1.24
-0.24
0.28
0.02
-0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
654.776

> <PUBCHEM_SHAPE_VOLUME>
174.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
