7580
 OpenBabel05082101303D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -0.0016   -1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508   -0.6402   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -0.6273    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    0.4561   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304    0.4560    0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368   -0.9763    0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336   -0.9765   -0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017    1.2165   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987    1.2163    0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5051   -0.2158    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5020   -0.2162   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5875    0.8805   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845    0.8802    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -2.1096    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069   -2.1110   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096    0.7274   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051    0.7237    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2878   -1.8285    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -1.8289   -1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5677    2.0674   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648    2.0672    1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3510   -0.4776    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3479   -0.4781   -1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977    1.4718   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4947    1.4715    0.1929 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 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  2  0  0  0  0
  6 18  1  0  0  0  0
  7 11  2  0  0  0  0
  7 19  1  0  0  0  0
  8 12  2  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7580

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 0.29
10 -0.15
11 -0.15
12 -0.15
13 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.14
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.14
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 2 4 6 8 10 12 rings
6 3 5 7 9 11 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
00001D9C00000003

>  <PUBCHEM_MMFF94_ENERGY>
36.7836

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410853265400139873
10857977 72 17822015315488172879
11031198 65 18130791161394706022
11132069 177 18040436598833266429
11471102 20 18060421309289487750
11615756 256 18410582785545416965
12654215 9 18272086072444548520
12932764 1 18410852165888635527
13380536 127 16805598153225197893
13693222 15 12829204477311967628
13764800 53 18186802448503960353
14144814 61 15719391732826234823
15219456 202 18411702075650013230
15653759 3 18260268555311933930
15775835 57 18410573989451953027
17844478 74 18336554884013264513
18186145 218 18060143136968723326
19107657 162 9295286153231310708
20279233 1 18410571786128306019
20645464 45 18409726270556055763
20645477 70 17846505790130261774
21119208 17 15698002924541212673
21486144 27 18130783499014904600
22802520 49 18268433425723086252
23402655 69 17632860802075032880
25 1 18202567263328924838
3082319 5 15697995258024602305
7364860 26 18045211657289446026
74978 22 15769765900997112524
77492 1 15769780138824410659
81228 2 17834384996909768979
90316 7 16370718197821901133

>  <PUBCHEM_SHAPE_MULTIPOLES>
267.53
6.8
1.37
1.05
0.02
0.02
0
-1.65
0
0
0
0
-0.13
0.95

>  <PUBCHEM_SHAPE_SELFOVERLAP>
575.22

>  <PUBCHEM_SHAPE_VOLUME>
138.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
