13894533
 OpenBabel05082101323D

 39 40  0  0  1  0  0  0  0  0999 V2000
   -2.3060   -0.7036   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707   -1.1316   -0.1608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2063    0.2215   -0.7448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2687   -1.3390    1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026   -1.4000   -1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078   -0.3296    0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790    1.4627   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761   -0.8440    1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404    2.1996    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716   -1.2444    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314    1.9619   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373    0.8262   -1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727    3.4509    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088   -0.5242   -0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028   -2.6063    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200   -1.8850   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254    0.3371   -1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868   -2.4193    1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309   -0.8941    2.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050   -2.3208   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0424   -0.7564   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6713   -1.6714   -2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9037    0.2585    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489   -1.2352    1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464    0.2557    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8736    1.8932    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938   -1.2366    2.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907    0.2339    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832    2.8893   -0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468    1.9106    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798    1.2004   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0328    0.6955   -2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857    3.3829    1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    3.6174    1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207    4.3314    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9550   -0.9989   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298   -3.3749    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3364   -2.6276    1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295   -2.8822   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  6  0  0  0
  3  7  1  0  0  0  0
  3 17  1  6  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  2  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13894533

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.19
10 -0.28
11 0.14
12 0.14
13 0.14
14 -0.29
15 0.14
16 0.1
17 0.1
2 -0.19
26 0.15
3 -0.06
36 0.15
4 0.09
5 0.09
6 0.09
7 -0.19
8 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
3 1 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00D4038500000003

>  <PUBCHEM_MMFF94_ENERGY>
43.9875

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15884065958733023817
14617773 55 18191879920223236334
14761567 1 18042144174635097846
14817 1 15877077956748164297
15001771 113 18262802843820191132
15852999 172 17465922170836392399
16945 1 18114751541376463814
21041028 32 18264502688659531115
220403 375 17044287035348416948
22112679 90 18271816674514999649
22802520 49 17694786224944076350
23402539 116 18263912259943823186
23419403 2 16672673816167010764
23526113 38 17980501257735733540
23557571 272 18199174114637654018
23559900 14 17120840004933007554
25 1 18047202013747984660
257057 1 18339908334322058990
2748010 2 18264190444526665924
3071541 250 18408603656278264439
4175511 376 18052239988921587453
57483677 104 17977101584978018455
5845 1 11137385720920509201
6992083 37 17469324734333853114
7364860 26 18196078052838537963
7832392 63 18200606872925457321
81228 2 17904186049520986064

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.08
3.18
1.32
1.56
2.38
0
-2.75
0.8
-1.35
-0.85
0.05
-0.08
-0.72

>  <PUBCHEM_SHAPE_SELFOVERLAP>
620.513

>  <PUBCHEM_SHAPE_VOLUME>
182.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
