19792960
 OpenBabel05082101323D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -2.6209   -0.4433   -0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279    0.8887   -0.5325 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3209   -1.0839    0.0701 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3647    0.5180    0.7168 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2901   -0.4702   -1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206   -0.8807    1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4582   -0.0970    0.4022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9005    1.2536   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638    0.4990    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031   -0.4249   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7697    0.2407    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789    1.6515   -1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473   -2.1202   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782    1.2245    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -1.0476   -1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4411   -0.3996   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465   -0.8958    2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632   -1.6794    1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784   -0.1003    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923    1.9976    0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741    1.6608   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3997    0.1707    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    1.5120    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764   -0.0238   -1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976   -0.4673   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8933   -1.4626   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6245   -0.0533   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6481    1.3251    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780   -0.0435    1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  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
  2 12  1  6  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  6  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  1  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19792960

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
11 0.28
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 10 hydrophobe
7 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
012E04400000000D

>  <PUBCHEM_MMFF94_ENERGY>
45.9479

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18201721764577737157
11062470 55 14417852535880463053
11769659 78 16988554719181537158
12032990 46 18409737282789029147
12423570 1 14427689101825853574
12932764 1 18188195568327468863
13024252 1 17748825237326837056
14325111 11 17632293505661894849
14993402 34 17095248033406453438
16945 1 17894904148426586152
21501502 16 18123472670007832178
23235685 24 17894628166813260923
23402539 116 16271923784079472921
2748010 2 17827080906837590065
29004967 10 14779260899733997880
369184 2 13973963195126054558
5084963 1 18273215296181428672
528886 8 17346876754053880398
53655031 270 18187641366921879304
68250623 7 18050571733561590890

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.67
1.12
1.02
1.78
0.06
0.05
0.16
0.11
-0.02
-0.04
-0.36
-0.12
0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
455.708

>  <PUBCHEM_SHAPE_VOLUME>
133

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
