19858323
  -OEChem-10101915583D

 30 31  0     0  0  0  0  0  0999 V2000
   -0.6377   -1.0340   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776   -2.6062   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864    0.5998    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432    0.0266   -1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430    0.0251    1.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3555    0.2403   -1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3555    0.2383    1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0014   -0.3256   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897    0.3375   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    1.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185    0.9342   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9490   -1.4244   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714   -0.3582   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6172    2.0501    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589    1.6855    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4153    0.4981   -2.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -1.0493   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6405   -1.0508    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152    0.4957    2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    1.3133   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960   -0.2337   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959   -0.2372    2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725    1.3112    1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9075   -1.4185   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730   -0.0968   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550    2.3474    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0111   -0.6670   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929    2.6777    0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6469    1.6764    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4939    2.6787   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  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  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19858323

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
7
6
3
4
2
8
9
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.23
10 -0.15
11 -0.14
12 0.71
13 -0.14
14 0.14
2 -0.57
26 0.15
27 0.15
3 0.14
9 -0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_CONFORMER_ID>
012F039300000001

> <PUBCHEM_MMFF94_ENERGY>
22.7143

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18130781287223097336
12236239 1 17676488345681353868
12346177 29 18342728633324153103
124424 183 17703785882383425440
12500047 106 18341046333157049014
12716758 59 18342741797372456811
12932764 1 17603579738207315772
13296908 3 17704076222051361198
13538477 17 18186518817078932292
13581323 91 18334294266468170672
14144814 61 18186801378803779104
15219456 202 17703788150062990672
15279307 12 18114178601324188195
15375358 24 17774995774315331432
15653759 3 18131351933863011658
15669948 3 18334577970612055279
15775835 57 18114184090276496377
15852999 172 18201159836700023167
16752209 62 18336254726287889059
16945 1 18410856577241671397
18175812 5 17917708015671722164
18186145 218 17703793565663504945
18522853 266 18409449167887915390
19049666 15 17702957915509521798
19422 9 17749112200971169250
20201158 50 17489591130124983980
20279233 1 17775284958700108252
20510252 161 18272933812978917049
20524608 308 18343579651145265079
20645464 45 18060698386072078793
20645476 183 18113624464980975631
20645477 56 18411704261878349449
20715346 28 17703790366149940768
21639500 275 15338822214485349944
22112679 90 17967811665153446588
232386 152 18334572490365654262
23402539 116 18271514304369803133
23557571 272 18272091642843350576
23559900 14 18272374127611752854
23598291 2 17822018639523802742
2748010 2 17979346796723289287
474 4 16879928575817487436
53748568 43 17821730533064942994
6049 1 17917719062116481176
69090 78 17632569457722100431
74978 22 18408602590878513709
7615 1 17822286941872882428
77492 1 17676204688861172388
81228 2 18339640169960740451
88987 49 18410292523175842988

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
6.92
1.73
1.08
2.11
0.74
0
-1.09
0
-2.5
0
1.22
-0.09
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
571.904

> <PUBCHEM_SHAPE_VOLUME>
156.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$