94354
 OpenBabel05082101313D

 40 41  0  0  1  0  0  0  0  0999 V2000
    2.2861    2.1298    0.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358    1.6578    0.2892 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9279    0.9980   -0.6363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0675    2.6611   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6968   -0.2321   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799    1.0697    1.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409    2.0303   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636   -1.5202   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893   -2.1076    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979    1.2418    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433   -0.0248    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3271   -2.1067   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965   -0.8973   -1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -1.4445   -1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887   -2.8096    1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054   -0.6458    1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.1509   -1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3803    3.2774   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209    3.3575    0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.2995    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840   -0.1335   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043    0.8306    2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379    1.7744    2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0891    0.1551    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    1.4303   -1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964    2.8357   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -2.2766   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6981   -1.3675   -1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088    1.7856    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963   -2.6380    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0867   -1.7480   -0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484   -0.3397   -1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681   -0.6343   -1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788   -2.1841   -2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920   -2.1035    2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970   -3.5996    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777   -3.2760    1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045   -1.5537    1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190   -0.9087    0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947    0.0292    2.1639 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
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  1  0  0  0
  3  5  1  0  0  0  0
  3 17  1  6  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  2  3  0  0  0
  9 15  1  0  0  0  0
 10 11  2  3  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94354

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.3
10 -0.29
11 -0.28
12 -0.29
13 0.14
14 0.14
15 0.14
16 0.14
17 0.1
2 -0.04
29 0.15
3 -0.05
30 0.15
4 0.09
5 0.09
6 0.09
7 0.14
8 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001709200000003

>  <PUBCHEM_MMFF94_ENERGY>
24.7546

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18410582807088176120
104564 63 18054237522371178764
11086676 242 18267026050597037290
11321824 6 17909531879439981519
13132413 78 18267565937172249410
1420 336 17547845721338718806
14251711 518 18268423551377326207
14251745 187 17912923082780469200
14817 1 16317186060193439187
15775835 57 18130235972431383557
16945 1 18342461477625884910
20905425 154 18267028262626410103
22802520 49 17982467184668225526
2334 1 17907012129517437774
23419403 2 16675494995626545790
2748010 2 18053379894890940150
2897 32 18411137996125383596
66348 1 17620474610372350972

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.05
3.35
1.32
1.25
0.37
-0.26
-0.86
-0.34
-1.04
-0.21
0.21
-0.4
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
642.575

>  <PUBCHEM_SHAPE_VOLUME>
192.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
