62739
  -OEChem-10091911183D

 29 31  0     0  0  0  0  0  0999 V2000
   -0.1147    1.6886   -0.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476    0.9184    0.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193   -0.0405    0.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764    1.9680   -0.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079   -2.0078   -0.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -0.5518   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139   -0.8279    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991    0.8277   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3352    0.5566    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9269   -1.3989    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588    1.4316   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411   -1.0825   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5890   -0.2587   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391   -1.3251    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197    1.2087   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3680   -0.2274    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116   -0.8937   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1673   -0.5210    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0551    0.5357    0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -2.4775    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3929    2.5049   -0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552   -2.1605   -0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508   -2.3568    0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4388   -0.1005    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5010   -0.7298   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2152   -1.4411    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0956    0.2009    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7228    0.7681    1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0029    1.4680    0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  2  0  0  0  0
  5 17  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62739

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.23
10 -0.15
11 -0.15
12 -0.18
13 0.03
14 -0.15
15 0.71
16 -0.01
17 0.71
18 0.28
2 -0.28
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.43
4 -0.57
5 -0.57
6 0.03
8 0.08
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 13 anion
1 2 acceptor
1 4 acceptor
1 5 acceptor
5 2 7 9 14 16 rings
6 1 6 8 12 13 15 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0000F51300000001

> <PUBCHEM_MMFF94_ENERGY>
46.2721

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.653

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18337410303901568014
11089746 13 17489864943143951721
12107183 9 17693382139799516811
12236239 1 18131071545565949795
12251169 10 18343023289681984943
12403259 415 18411971464963728072
13140716 1 18265616670053479475
13533116 47 14764078804623240750
13760787 5 18260545670896878375
13862211 1 18408316696507172899
14115302 16 17385734624561463158
14341114 176 18408889524969387778
15048467 5 17775287157839486603
15142383 8 17603863365347698685
15196674 1 18337106774795215548
1813 80 17530689787891317934
18522853 276 18411981360225031968
19141452 34 18272088322833656879
200 152 18272927237141042543
20510252 161 18271525295180421184
21267235 1 18336552629635696210
21421861 104 18116146675630221266
23402539 116 18341043094878561959
23557571 272 18272658904912054844
23559900 14 18339917238285466968
23845131 108 17403180296672328697
26918003 58 17821450179349003355
2871803 45 18259978262936357886
335352 9 18411136943869004255
350125 39 18410577283776661344
3545911 37 18341613698584802902
4214541 1 18410290276892272220
4463277 17 18408887334509796961
5104073 3 18339639061236907434
5374978 207 18407754842118097762
59755656 215 18339365162814920390
59755656 520 13830126170444283045
7495541 125 14779556719954166423
9709674 26 18409732855079043862
9981440 41 17185589663985603553

> <PUBCHEM_SHAPE_MULTIPOLES>
361.66
11.67
1.74
0.7
5.47
0.17
-0.03
-1.09
-2.73
0.11
0.21
0.36
-0.02
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
803.025

> <PUBCHEM_SHAPE_VOLUME>
194.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$