12508
 OpenBabel05082101303D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.4863   -0.0339   -1.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -1.4428    0.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365    0.3886   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508    1.5472    0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857   -0.7903    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7687    0.3751   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602   -0.4904   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6990    0.4466    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799    0.7206   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343    1.9522    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    2.3522    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326    1.2525    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089   -0.5735    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080   -1.7014   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -1.0004    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432    1.3914   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954   -0.0365   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1756    0.8358    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482    1.1025    0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890   -0.5443    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 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
M  END
>  <PUBCHEM_COMPOUND_CID>
12508

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
6 0.06
7 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
000030DC0000000C

>  <PUBCHEM_MMFF94_ENERGY>
16.5862

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 9727630630942649560
137420 1 14569899390454315270
20096714 4 18201437020914740421
20653085 51 16988577826163605057
21040471 1 18261675960175901231
24536 1 17678725967712997702
29004967 10 16225766302803363756
5084963 1 17967534562532323965

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.3
1.3
0.92
1.16
0.17
0.05
0.37
-0.63
-0.4
-0.3
0.05
0.01
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
279.745

>  <PUBCHEM_SHAPE_VOLUME>
98

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
