12264
 OpenBabel05082101303D

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0103   -1.0704    0.0028 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553    0.1198   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.1197    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645   -0.6322   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    1.0439    0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677   -0.6210    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193    1.0401   -0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    0.7044   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922    0.7089    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4889    0.0707   -0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152   -1.2862   -1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236   -1.2446    0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575    1.6281    0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6234    1.7808    1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    0.4904    1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862    0.0897    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -1.2716    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326   -1.2344   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461    1.6264   -0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    1.7765   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    0.4850   -1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  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 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12264

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.46
2 0.23
3 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 2 4 5 hydrophobe
3 3 6 7 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>
00002FE800000002

>  <PUBCHEM_MMFF94_ENERGY>
11.9806

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17203320161077376259
12932741 1 15647060390457677293
16714656 1 17561081436377054079
18185500 45 18411135835635481689
20096714 4 18187372076936094852
21040471 1 17700712661231497985
23552423 10 18340494361082351903
24536 1 18338249214083025379
29004967 10 17022906709818671584
5084963 1 18334853917881472834
5460574 1 8574713524403600914

>  <PUBCHEM_SHAPE_MULTIPOLES>
147.91
3.68
1.23
0.97
0
0.06
0
-0.52
-0.01
0.01
0
0
0.25
-0.6

>  <PUBCHEM_SHAPE_SELFOVERLAP>
246.585

>  <PUBCHEM_SHAPE_VOLUME>
103.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
