11788274
 OpenBabel05082101313D

 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.6220    1.2998    0.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131    0.5107    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568   -0.8775    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    1.4181   -0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020   -1.2757   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458   -0.4052    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939   -0.8136   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071    0.1433   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5617    0.9566    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2199    0.4406    1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7701   -1.5861    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079    1.5523   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970    1.0117   -1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139    2.4061   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327   -2.2991   -0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2818    0.6228    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367   -1.8215   -0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8067   -0.2596   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11788274

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
3
4
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
11 0.15
15 0.15
16 0.15
17 0.15
18 0.06
2 0.14
3 -0.29
5 -0.15
6 -0.15
7 -0.14
8 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 4 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
00B3DFF200000002

>  <PUBCHEM_MMFF94_ENERGY>
7.8793

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18334581286437856956
10857977 72 15936700302262477383
12932764 1 17489584601643104447
14128692 85 9583527537716297098
14325111 11 18411698802747803091
14390081 3 18343861134442631649
15775835 57 18341335564739538952
19973954 147 18411140195127520417
20653085 51 18270412593918854739
21040471 1 18269550697209637442
23552423 10 18341329990009288287
29004967 10 12107783004054228102
3248919 1 18337098034099158667

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
4.78
1.47
0.72
1.18
0.19
0.01
1.98
-0.01
-0.35
0.09
-0.21
0.07
-0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
292.915

>  <PUBCHEM_SHAPE_VOLUME>
99.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
