12308892
  -OEChem-03252303443D

 40 43  0     1  0  0  0  0  0999 V2000
    1.1019    2.4682    1.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431    2.3723   -1.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5435    0.5571   -0.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884   -2.1336    0.4214 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.0472   -0.6794    0.1840 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7513    0.1320    1.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081   -0.5015   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561   -0.3465    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920   -2.7670    1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -2.7687   -0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596    1.5666    0.9038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0750   -2.6375    0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379   -1.2635    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444   -1.6679   -1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062    0.7563   -1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542    1.7216   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9042    0.8690   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046   -0.9457    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640    1.1781   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.2729   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903    3.8171    1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808   -0.3896    1.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292    0.1552    2.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494   -2.3113    2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6530   -3.8249    1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -3.1127   -1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981   -3.6097   -0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0223    1.8333    1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851   -2.8866    1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224   -3.3618    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651   -1.8222   -2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832    0.8979   -2.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513    2.6391   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010    1.6028   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5467   -1.6701    0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    4.0758   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753    4.0332    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596    4.4553    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6149    2.4196   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0519   -0.1908    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 21  1  0  0  0  0
  2 19  1  0  0  0  0
  2 39  1  0  0  0  0
  3 20  1  0  0  0  0
  3 40  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  2  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 16  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12308892

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.56
10 0.41
11 0.42
12 0.14
13 -0.14
14 -0.29
15 -0.15
16 -0.29
17 -0.15
18 -0.15
19 0.08
2 -0.53
20 0.08
21 0.28
3 -0.53
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
39 0.45
4 -0.81
40 0.45
5 0.55
7 -0.14
8 -0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
18

> <PUBCHEM_CONFORMER_ID>
00BBD19C00000002

> <PUBCHEM_MMFF94_ENERGY>
64.9824

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.928

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18117303465099871469
10871710 139 15817344307520774116
11578080 2 8909198508380090162
11640471 11 16010165408401515974
12035759 4 16819136178180039678
12403259 226 18195821888410395662
12423570 1 12523906369678586590
12716301 132 18118406387057917474
13132413 78 18044643205799202098
13140716 1 18193275423764585729
13464514 151 18341061726488714324
13911987 19 17627832800664273116
14142880 1 16256429826481408368
14817 1 16615305396991970494
15490181 7 17910395318559799006
16945 1 18059030473903310203
18981168 100 17604980426037461431
20600515 1 17396114869226302368
20905425 154 18267581299758506036
21524375 3 18267014140858304194
2334 1 17688597477738927749
23419403 2 17121471523257425094
23493267 7 16733850673127418139
23526113 38 18270136655097089822
23559900 14 18335145292821156735
238 59 18270381889287294229
25 1 18341346551265485846
2748010 2 17833000711917500815
2803657 2 17329155667488056012
3524813 1 17623025889850359072
5262128 65 17916033360530490391
5845 1 13889782763774067626
7364860 26 18339920420265331062
81228 2 17257922127376729594
9862522 239 17122534841513029896

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
4.73
3.76
1.46
4.03
0.48
0.09
2.72
0.77
-1.18
-0.76
-0.79
-0.21
1.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
906.15

> <PUBCHEM_SHAPE_VOLUME>
219.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$