6365761
 OpenBabel05082101313D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -2.9271    1.0416   -0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -1.1342    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093   -2.0057   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8883    0.2753   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078   -1.4704    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850    1.2673    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -0.5522   -0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783    2.6674   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009   -0.0891    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0725   -1.1310    1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276   -1.5745   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428   -3.0232    0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -2.0943   -1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115    0.4715   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707   -1.8658    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591    1.0733    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847   -0.1055   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414    2.7895   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694    3.3542    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1253    2.9538   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145   -0.7936    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  2  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6365761

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
16
9
7
3
6
19
13
20
5
8
10
11
4
15
14
18
17
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
14 0.15
15 0.15
16 0.15
17 0.15
2 0.14
21 0.06
3 0.14
4 -0.29
5 -0.29
6 -0.29
7 -0.14
8 0.14
9 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 8 hydrophobe
4 2 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
0061224100000010

>  <PUBCHEM_MMFF94_ENERGY>
7.3806

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18267301121777561329
13618510 140 18338234989347007133
19973954 147 18338517576651285867
20388701 513 17905309742226225114
20606313 2 18266734684758854853
21040471 1 18194963178334329226
66348 1 18337954622329135173

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.52
2.59
0.67
2.31
0.78
0
1.27
-0.06
-1.19
0.05
-0.04
-0.02
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
330.125

>  <PUBCHEM_SHAPE_VOLUME>
112.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
