6427471
 OpenBabel01122615033D

 39 41  0  0  1  0  0  0  0  0999 V2000
   -1.1767   -0.1471    0.1333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3179    0.9790   -0.5984 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3283   -1.4840   -0.0404 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9727    0.2314   -1.0639 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4278   -1.1844   -1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428    0.3845    1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485    2.1077    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2961    1.8996    1.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688   -1.7375    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6007   -0.2896   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837    1.6008   -1.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459    0.1281    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647   -2.7658   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256   -0.7779    0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186    1.0552   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    0.6570   -1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447   -1.1862   -2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -1.9099   -1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279    0.0961    2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729    0.0539    2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802    3.1109    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885    2.0417    1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148    2.4006    2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2348    2.2857    1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001   -2.7374    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3330   -1.7599    2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1910   -1.0211    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603    0.6505   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801   -0.6155   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3140    2.3373   -2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129    0.8553   -2.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9102    2.1284   -1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611   -2.9272    0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392   -2.7448   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241   -3.6448   -0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884   -0.8662    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087    0.9435    0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885    2.0981   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7769    0.8499   -1.0217 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
  1  6  1  0  0  0  0
  1 10  1  6  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  6  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  6  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6427471

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
12 -0.28
14 -0.29
15 0.14
36 0.15
4 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 1 2 6 7 8 rings
8 1 2 3 4 5 9 12 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0062134F00000001

>  <PUBCHEM_MMFF94_ENERGY>
71.4487

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.229

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17677312966385363295
10948715 1 18187919547716942901
12423570 1 14331115404917980027
13024252 1 16153979235912706988
13027679 85 17405151115150129144
13380535 220 17903352954925707327
141345 1 7836607292632172025
144361 1 17905327677576986872
14817 1 14940738626385122140
15076042 46 18341889658807837242
15775835 57 18334295357659045024
15881359 60 17753335262188742481
16945 1 18269560596760841747
19837323 101 17560803221333314064
20511035 2 17243298206210283758
21922407 69 18126284138472704769
22344851 12 16898816720692355515
22344851 262 17385997424919917022
22802520 49 17629796489328401006
23236772 104 18341620351156919712
23419403 2 17407932836692277245
2748010 2 18044649794088681982
430814 3 17200249035885183848
5084963 1 18056746646739992666
528886 8 17605818425316911231
54276843 12 17468252959288090805
598444 67 14881175074979018096

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
2.89
2.48
1.54
1.61
0.62
0.08
-0.47
-0.15
-0.7
-0.16
-0.36
-0.43
-0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
660.364

>  <PUBCHEM_SHAPE_VOLUME>
170.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$