13436
 OpenBabel05082101303D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.4745    0.0003    0.9143 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741    0.0003   -0.9123 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911    0.0002    0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899    0.0002   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614    1.2081    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614    1.2081   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609   -1.2078    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8610   -1.2079   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2039    1.2078   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2043    1.2078    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2034   -1.2082   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2038   -1.2081    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749   -0.0003   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8754   -0.0003    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3552    2.1596    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554    2.1598   -0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -2.1592    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547   -2.1594   -0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7268    2.1481   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7274    2.1481    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7261   -2.1488   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7267   -2.1487    0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9202   -0.0006   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9209   -0.0006    0.6201 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
  2  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 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13436

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
15
4
18
3
24
17
21
6
22
16
27
5
26
25
2
9
8
11
10
12
7
19
20
13
14

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.1
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.1
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 0.1
4 0.1
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 3 5 7 9 11 13 rings
6 4 6 8 10 12 14 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>
0000347C0000000F

>  <PUBCHEM_MMFF94_ENERGY>
33.4057

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17603585210238087973
11128504 68 16805334292421227350
11287383 113 18334859441573315096
12107183 9 17690280413218131761
12346177 29 15051436258810683981
124424 183 17489866033975785553
128620 24 15719109154043007046
13167823 11 18410572889935141447
13675066 3 17704064092979412154
13760787 19 18343018899845873254
13897977 58 18410014347156106181
14004511 7 12751241419411898015
14123238 8 18260548930682084142
14341114 176 18410581686180988569
15239154 128 18410575084663442693
15242433 33 18412826888856270446
17834072 33 18410574010947635319
17844677 252 18411708681167633993
18186145 218 18113891654817208568
19489759 90 9223232931670322919
20645477 70 18342178822013676942
22485316 2 18410853265400016451
23402539 116 17531239548464383356
23402655 69 18412826889362575164
23559900 14 18412258445629199696
3268164 11 16660634151094962879
42 15 18410013225652469471
4214541 1 18411136913893994441
4990 188 18409732837782668870
5104073 3 18410571786170401034
522135 26 18343019982731246806
5281201 14 18335141977517841228
542803 24 18410013238516311156
77779 3 18410855464423129092

>  <PUBCHEM_SHAPE_MULTIPOLES>
295.81
11.84
1.44
0.83
0.01
0
0
0
0
0
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
599.347

>  <PUBCHEM_SHAPE_VOLUME>
173

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
