10957
 OpenBabel05082101303D

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.8827   -0.6798    0.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304    0.6529   -0.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676    0.1182   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774    0.2787    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806   -1.2697   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735    1.2021    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860   -0.3023    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260    0.2212   -1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129    1.2970    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721    0.1161    1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034   -1.3720   -0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228   -1.4497    0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946   -2.0567   -0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2880    1.1111   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575    2.1993   -0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500    1.1345    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299   -1.0968    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10957

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
6
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
17 0.06
2 -0.57
4 0.28
7 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
3 3 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
00002ACD00000004

>  <PUBCHEM_MMFF94_ENERGY>
16.9087

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18411416254118815934
12932741 1 17203036460975121650
12932764 1 17385719162837180242
14390081 3 18412821391356329304
16714656 1 18411980239412589029
21040471 1 18198052591233485449
23552423 10 18335983064873710226
29004967 10 16487257690033726058
5460574 1 9367347041498338818

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
4
1.19
0.66
1.72
0.1
-0.02
-0.6
0.32
-0.77
0.02
-0.01
-0.02
-0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
235.251

>  <PUBCHEM_SHAPE_VOLUME>
86.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
