14119
 OpenBabel05082101303D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6516   -0.0598   -0.0114 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2661   -0.9776   -0.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003   -1.0543    1.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003    0.0565   -0.3317 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920   -0.4151   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544    0.5840    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2738   -0.0445   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -1.6967   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904    1.9272    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6382    1.2872    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353    2.2609    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784   -1.6426   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580   -0.6875    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704    0.4624   -1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -2.6173   -0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    2.6958    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533    1.6459    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442    3.2926    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713   -2.4621   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1928    0.3494    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128    1.5238   -1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8777    0.3397   -2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1825   -0.1340   -2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14119

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
21
10
19
7
15
20
4
9
3
12
13
17
14
8
16
18
1
6
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.08
10 -0.15
11 -0.15
12 -0.11
13 0.78
14 0.3
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.23
20 0.37
3 -0.57
4 -0.73
6 0.04
7 0.08
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000372700000015

>  <PUBCHEM_MMFF94_ENERGY>
52.4589

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.357

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18335980870065794203
10219947 1 18273215300692680190
11132069 177 18271799168676642130
11206711 2 18266744584526733564
11471102 20 18412258445565792197
11471102 22 18266475354248543786
12032990 46 18412272709611286870
124424 183 18187352225507679314
12654215 9 18336817658797593228
12759256 9 18271809068096224380
13296908 3 18335424568722006851
14993402 34 17918267662468057246
15219456 202 18261953054333624461
16945 1 18343022228698592208
17844478 74 18040724709465864561
19049666 15 18187359900867315059
193761 8 17476357679051391150
200 152 17988913444878945356
20201158 50 18409163298890479590
20645477 70 18342452655720991047
20715346 28 18187644768815448393
20871998 184 17843683257955799894
20871998 22 18200328614757990502
21061003 4 18339374018825948819
21130352 189 18411695482743312629
21501502 16 18126005971090342720
22721475 48 18409732833086755484
22802520 49 18187640323535282077
2334 1 17765430237986226548
23493267 7 17748820800251242976
23526113 38 18260540096129847123
23557571 272 17240762929844088205
23559900 14 18187922817010033522
25 1 17973146358580894365
2748010 2 18052256499139986836
3071541 158 18261110802936740396
6049 1 18041284356621161645
63268167 104 18271806890389621377
7364860 26 18200872993325688368
77492 1 17203611518594337503
81228 2 18051134687963129312
8809292 202 18187088359902287219

>  <PUBCHEM_SHAPE_MULTIPOLES>
275.24
5.55
2
1.01
0.89
0.71
0.06
-1.68
0.59
-0.97
-0.2
1.05
-0.12
0.65

>  <PUBCHEM_SHAPE_SELFOVERLAP>
581.192

>  <PUBCHEM_SHAPE_VOLUME>
155.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
