102835
 OpenBabel05082101313D

 27 27  0  0  1  0  0  0  0  0999 V2000
    0.5450    1.7645   -0.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176   -0.5074    0.5652 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2035   -1.3472    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648   -0.3622    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    0.9087   -0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403    0.8383   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194   -1.0604    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546   -0.1972    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692   -0.0526    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7653    0.8317    0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277   -0.8163   -1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648   -0.3917    1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264   -1.7490   -0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037   -2.1900    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057   -0.7332   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269   -0.1712    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667    0.8811   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683    1.8049   -0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219   -1.1369   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495   -2.0682    0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792    0.3479    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0518    1.5706   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463    0.2365    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511    1.3753    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414   -1.6321   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655   -0.1367   -2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168   -1.2744   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  1  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
102835

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
4
7
11
2
9
3
5
6
8
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
11 0.14
2 0.06
21 0.15
5 0.06
6 0.45
7 0.14
8 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
000191B300000004

>  <PUBCHEM_MMFF94_ENERGY>
12.5906

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18187079534013253000
10219947 1 18411984632895243922
11062470 55 17561363971946825874
11471102 20 18333449824368738516
124424 183 17458615718591061114
12932764 1 17703508878351761923
14144814 61 18410573993936668667
14325111 11 18409732884721276147
14993402 34 18343581858499895190
15775835 57 18412549816453133861
16945 1 18040995137697064546
17844478 74 17312828151960074877
18186145 218 17748829605034510866
20201158 50 18187364315940928850
21119208 17 18131069316546254567
23402539 116 18272364261623526334
23402655 69 18410853239989013037
2748010 2 17903367244413730728
3248919 1 18335696174027414691
528886 8 18409167722949433306
57812782 119 14405185049415954806
63268167 104 18408605867970007833
9939556 21 18273213127465465815

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.17
1.4
0.87
2.55
0.21
0.13
0.32
0.47
-0.37
0.09
0.45
-0.09
-0.63

>  <PUBCHEM_SHAPE_SELFOVERLAP>
434.198

>  <PUBCHEM_SHAPE_VOLUME>
134.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
