153929
  -OEChem-12282222313D

 29 29  0     0  0  0  0  0  0999 V2000
   -0.4841   -1.7776    0.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0474   -1.0768    0.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.1380   -0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440    0.2662    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0495    0.4940   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673   -0.0622   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002   -0.4836    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663    1.8131   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639    0.1028    0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937   -0.1355    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598    2.1612   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235    1.1868    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029   -2.6265   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961   -0.8713   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575    0.8009   -1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0539   -0.4055    1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148    1.2861    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113   -1.0924   -0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573    0.5951   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983    2.5810   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208   -0.5629    1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686    1.1325    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7744   -0.1388    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943    3.1909   -0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6298    1.4645    0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4711   -2.1233   -1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434   -2.9650   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -3.5005   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5727   -1.9235    0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  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  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
153929

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 0.28
2 -0.53
20 0.15
24 0.15
25 0.15
29 0.45
3 0.14
5 -0.14
7 0.08
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0002594900000002

> <PUBCHEM_MMFF94_ENERGY>
34.835

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18336273344607016345
11265709 11 17766550627234517550
12251169 10 18341331188679300936
13024252 1 14779545664840455533
13380535 76 18191305975248749173
13581323 91 18408044026518893470
14420673 8 17829884340311046826
15219456 202 18130231437183302654
15669948 3 18337398248497859780
16945 1 18271258217139535645
19422 9 17748832903985956712
20510252 161 18272092664792398656
20645464 45 18131351895203128652
20871998 184 18411423916240297255
23402539 116 18272358811278528975
23419403 2 16625987594979747167
23559900 14 18196668310969462102
257057 1 17694490851194629287
2748010 2 18194701275465616567
43471831 8 18188210892565715610
4663303 62 17770511832452835046
53812654 25 18267031741597327655
5706482 22 18339635655348758019
6333449 129 18411978048731517196
6338986 31 17623278781572191398
69090 78 18272364274181575526
7364860 26 17694223266226264015
81228 2 18197766911384000414
90316 7 17895192156434345308

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.02
2.2
0.94
8.58
0.86
0.01
-0.76
-2.34
-1.8
0.55
0.12
0.14
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
516.066

> <PUBCHEM_SHAPE_VOLUME>
150.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$