6450204
 OpenBabel05082101313D

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0592   -2.9749    0.5504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -0.1089   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615   -0.8025   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747    1.3196   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463   -0.1661   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274    1.1518    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435   -0.7242   -0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7591    1.6489   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569    1.8104    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729   -0.0655   -0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795    1.2019   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126   -2.2904   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799    1.7613   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719    1.8189    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.7742   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302    1.6174    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909   -1.6988   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357    1.2241   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9075    2.7336   -0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786    1.2593    0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507    2.7802    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467   -0.5373   -1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8386    1.7113    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147   -2.7482   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6450204

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
1
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.15
11 -0.15
12 0.5
15 0.15
16 0.15
17 0.15
2 0.03
21 0.15
22 0.15
23 0.15
24 0.06
3 -0.01
4 0.14
5 -0.29
6 -0.15
7 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 8 hydrophobe
6 2 6 7 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00626C1C00000004

>  <PUBCHEM_MMFF94_ENERGY>
39.6223

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12326174 3 17605553241288330594
13380535 76 18341049705128395582
13380536 55 18268142059368452357
15490181 8 18410293605771618434
15775835 57 18342745104328950340
16945 1 18121781629883000289
20510252 161 18124319564860605722
20645476 183 18042412494327324100
21499 59 18408035234293817796
21524375 3 18412823603559619492
23402539 116 18198894993360836228
23419403 2 13990860777178434249
23552423 10 18267862774972424279
2748010 2 18337122227697247454
305870 269 18335136454073853680
3071541 236 18118672456055521994
353137 74 18343300366401493217
57177213 63 18410854330620601065
7364860 26 18127128576488334982
81228 2 17831872613177378330

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
4.62
2.59
0.74
1.77
1.68
0
-3.18
0.69
0.69
-0.47
-0.15
0
-0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
495.227

>  <PUBCHEM_SHAPE_VOLUME>
139.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
