11265
 OpenBabel05082101303D

 19 18  0  0  0  0  0  0  0  0999 V2000
   -0.1544   -1.6169   -0.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220    0.4425    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.6397   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6035   -0.4551    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2132   -0.1663    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181    1.5864   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242    0.8491    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383    0.8252    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991   -1.2939    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030   -0.5204    1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2068   -1.0139    1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853   -0.5298   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272    0.5727    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721    2.2126   -0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741    1.2077   -1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767    2.2476   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581    1.0171   -1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    1.6997    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055    0.8267    0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  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
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11265

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
3 0.45
4 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 7 hydrophobe
3 2 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>
3

>  <PUBCHEM_CONFORMER_ID>
00002C010000000C

>  <PUBCHEM_MMFF94_ENERGY>
6.9622

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18340773744462398964
18185500 45 18048311446929322052
20096714 4 18411134710654724104
21040471 1 18273212001988894426
24536 1 17839735972204060809
29004967 10 17822017548570532185
5084963 1 18339079294043909114
5943 1 11432344554241496259

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
2.66
1.49
0.8
0.43
0.17
-0.03
0.38
0.51
-0.09
-0.4
-0.09
-0.05
0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
247.985

>  <PUBCHEM_SHAPE_VOLUME>
90.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
