10608036
 OpenBabel05082101313D

 36 36  0  0  0  0  0  0  0  0999 V2000
    0.5849    0.3095   -0.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627    1.5998   -1.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582    0.2025    0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023    1.5773    1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144   -0.9051    1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -0.1298    0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752    2.0297    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769   -2.2622    0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693    0.8586   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960    1.3284   -0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212   -2.2505   -0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520    0.5029   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5084   -1.9621   -0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8505   -0.8990   -0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    1.5556    2.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716    2.3130    1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686   -0.9576    2.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877   -0.6931    1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759   -0.1521    1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5651   -1.1122    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.6918    1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953    3.1139    0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724   -3.0070    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550   -2.6113    0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241    1.8807    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382    0.8718   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926   -1.6750   -1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -3.2794   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1414    1.2247   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1372    0.5857    0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0941   -2.6837   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030   -0.9637   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119   -2.0673   -1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6058   -1.6702   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529   -1.0648   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9032   -1.0424   -1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10608036

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
19
9
15
11
17
7
4
12
14
2
20
13
3
10
22
16
6
18
8
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
2 -0.57
3 0.28
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 14 hydrophobe
1 2 acceptor
5 1 3 4 7 10 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>
2

>  <PUBCHEM_CONFORMER_ID>
00A1DDA400000013

>  <PUBCHEM_MMFF94_ENERGY>
28.3453

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18336253634896398760
107287 299 18261962954776353195
12138202 97 17693660724437485232
12423570 1 15891671285052055602
12725867 57 17607500484844371209
13380536 261 18128276518009358056
14120999 15 17827934918277138424
14128692 85 18199468757804453683
14181834 199 18335973208055225626
14817 1 15319794139010994024
16945 1 18271260415957296688
20473742 2 17821727239067854214
20559304 39 18201142296565217521
20645477 70 18269537439167821535
20708731 107 18411416198495283007
21524375 3 17970339541022530933
22112679 90 17558010362682316665
23419403 2 17464867545943690082
23557571 272 17691108350033155770
23598291 2 18271529689633428797
2748010 2 18043266805903023283
3060560 45 18196074763257800773
4175511 376 17895200969469359378
430814 3 17169823616319725944
58734985 102 18338518512874996174
7364860 26 18272358776770947785
81228 2 17328585020868831763

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.45
2.61
1.39
5.95
0.56
0.03
0.8
-1.93
-2.04
-0.07
-0.6
-0.16
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
543.819

>  <PUBCHEM_SHAPE_VOLUME>
166.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
