15939
 OpenBabel05082101303D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.4533    0.0001   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4533    0.0002    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7232   -0.0003   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7232   -0.0003    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4198    1.1635    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198    1.1635   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -1.1639   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205   -1.1639    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070    1.1343    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8070    1.1342   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -1.1342   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078   -1.1343    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133    0.0005    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9133    0.0006   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312    2.0913    0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313    2.0920   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9321   -2.0927   -0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9320   -2.0920    0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064    2.0028    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064    2.0056   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075   -2.0055   -0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4075   -2.0026    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2812   -0.7237   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2803    0.9938   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439   -0.2683    1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2794    0.7195   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2810   -0.9944   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2450    0.2775    1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  2  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  CHG  2   1   1   2   1
M  END
>  <PUBCHEM_COMPOUND_CID>
15939

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.21
10 0.21
11 0.21
12 0.21
13 0.49
14 0.49
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.21
20 0.15
21 0.15
22 0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.21

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 3 5 7 9 11 rings
6 2 4 6 8 10 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
00003E4300000002

>  <PUBCHEM_MMFF94_ENERGY>
51.9469

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410851066377085701
11132069 177 18336820991539130161
11401426 45 18272928341005692314
11471102 20 18343300370785838972
12032990 46 18410579487004563809
12251169 10 18410855473013063734
13380535 76 18410856563935237575
14144814 61 18410856525280051395
14252887 29 17704080568822099934
14325111 11 18410573976588033237
15219456 202 18412262822142637517
16945 1 18410855464423129094
17802600 8 18410570686616879616
18175812 5 18410856606884430030
18186145 218 18339645521031081253
18522853 276 18343864411497676736
200 152 17775281668865968175
20201158 50 18413109450391213170
20279233 1 18410862057198194786
20510252 161 18340769230826707321
20528008 55 18411134753625489447
20645477 70 18201440216618783646
21267235 1 18410865355733032643
23402539 116 18410847768369216741
23402655 69 18271519802281181469
23557571 272 17968376753953193380
23559900 14 18338514124099077022
474 4 15793155868327923988
5104073 3 18410856512395150291
53812653 166 18411416211406584818
69090 78 18342171181150624399
8809292 202 18261678163494410082
9709674 26 18411143536565240671

>  <PUBCHEM_SHAPE_MULTIPOLES>
278.15
8.52
1.39
0.66
0
0
0
0
0
0
0
0
0
0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
598.972

>  <PUBCHEM_SHAPE_VOLUME>
154.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
