92780
 OpenBabel05082101313D

 24 24  0  0  1  0  0  0  0  0999 V2000
   -3.2672   -0.3087   -0.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402    0.2395    0.5985 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1554    0.3765    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330    1.4041    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5977    1.1900    0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395   -1.0909    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -0.7042    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329    0.3072   -1.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0935   -0.1381   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1433   -1.2755   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923    0.2795    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5646    1.3506    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874    1.5274   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2184    2.3449    0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995    1.9900    0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471    1.2075    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602   -1.9810    0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816   -1.6952    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123   -0.4626    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764   -0.7666    1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246   -0.5808   -1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609    0.2709   -1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831    1.1941   -1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283   -2.2543   -0.3687 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  6  1  0  0  0  0
  2 11  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  2  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92780

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 -0.14
17 0.15
2 0.14
24 0.15
5 0.06
6 -0.29
9 0.49

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 3 7 8 hydrophobe
6 2 4 5 6 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
00016A6C00000003

>  <PUBCHEM_MMFF94_ENERGY>
14.9945

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 13542466475112752171
12716758 59 17843976853003210876
12897270 3 18412830195959866005
14325111 11 18411697660370911536
15310529 11 17240770622072245733
15775835 57 18261399922765216596
16945 1 18343028795481911819
20201158 50 17704075096690866942
20645476 183 17895768407632197062
20653085 51 16588023493933712493
207724 885 17676486108077330282
21040471 1 18268717112418108640
23402539 116 17987782068894114101
23552423 10 18190465965123140738
2748010 2 17980195606456327883
29004967 10 15913329087265484824
369184 2 18202277000722350818
5084963 1 17894907408385904560

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.21
1.34
0.95
0.04
0.06
-0.27
-0.51
-0.32
-0.29
0.1
0.55
0.07
-0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
396.692

>  <PUBCHEM_SHAPE_VOLUME>
119

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
