13654
 OpenBabel05082101303D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.4222    0.6562    0.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -1.5897    0.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    0.7242    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745   -0.4162    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7567    0.6702   -1.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111   -0.1952    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118   -0.4729    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005   -1.2248   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865    1.1010    0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653   -0.9583   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513    1.3677    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4407    0.3379   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746    1.6834    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391   -0.1548    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911   -0.6091    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974   -1.3524    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643    0.8280   -1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.4482   -1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910   -0.2854   -1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510   -2.2417   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317    1.9338    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6579   -1.7599   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222    2.3769    0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5033    0.5455   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  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 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13654

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
8
6
9
5
4
7
10
1
11
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 -0.15
11 -0.15
12 -0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 0.28
6 0.09
7 0.63
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0000355600000006

>  <PUBCHEM_MMFF94_ENERGY>
36.2618

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17022901254993973254
12162725 195 18187364332951830492
12897270 3 18342457066720832453
12932764 1 18131632304853883067
13380535 21 18269851851631507371
13380535 76 18411696565212611003
14144814 61 18411135827008611056
14325111 11 18411416224143774080
14897335 6 18340198592622901771
15775835 57 18334862727118080740
16945 1 18341612646270245201
18186145 218 17988933287897099120
20201158 50 17703792522007245652
20279233 1 17060338526334206900
20645464 45 17489581273074871307
20645476 183 18041852838403095078
20645477 70 14548747144530993460
21028194 46 18334293175720609256
21501502 16 18341049601732864131
23402539 116 18059278911980952636
23463225 33 18334852788632173674
23552423 10 18263642870825488555
23559900 14 18202847656791424480
3248919 1 17894912948920135786
369184 2 15574711417596665737
5084963 1 17822561789762365408
57096353 35 18337388356729416711
57812782 119 17918272060683411892
6333449 129 18272928332510657745
7364860 26 18128253381173658094
8030462 33 18412260631930947111

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.08
1.4
0.88
1.21
0.11
0.24
-0.5
0.33
-0.46
0
0.62
-0.12
-0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
483.766

>  <PUBCHEM_SHAPE_VOLUME>
135.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
