1206
 OpenBabel05082101303D

 26 26  0  0  1  0  0  0  0  0999 V2000
   -1.9523   -0.6342   -0.7612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302    0.2825    0.3825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7500    1.2603    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929    0.5769    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791    0.9987    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099    1.1778   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7839   -0.6389    0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076   -1.6213   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504    0.5462   -0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244   -1.2702    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0578   -0.6776   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290   -0.2738    1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255    1.9372    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    1.8838   -0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0927    0.3381    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500    1.4547   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2350    1.8069    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884   -0.1176   -1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592    2.1317   -1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261   -1.1279    1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0050   -1.2093   -0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9805   -2.1053    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588   -2.4104   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6553    1.0080   -1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887   -2.2200    1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -1.1683   -0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  1  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  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 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1206

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
4
10
2
7
11
5
6
3
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.9
10 -0.15
11 -0.15
18 0.36
19 0.15
2 0.27
20 0.15
24 0.15
25 0.15
26 0.15
3 0.14
4 -0.14
6 -0.15
7 -0.15
8 0.27
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
6 4 6 7 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000004B600000004

>  <PUBCHEM_MMFF94_ENERGY>
25.1439

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 17968093161404325645
12932764 1 18409731746412810153
14128692 85 18411698781494382816
14325111 11 18335425676944842936
15279307 12 18411703149545116923
15775835 57 18336273383113912149
16945 1 18268987596684324032
17844478 74 16805615732869394093
19422 9 18411705399933627399
20279233 1 15913324676070308302
21028194 46 11530482224650847421
23402655 69 18187646868933448933
23552423 10 18335983172368893661
2748010 2 16894562151647751808
305870 269 9006792998132528997
3248919 1 17749107828573214049
53748568 43 18408327670243234911
8030462 33 18409444829912599255
9939556 21 18410014325306736317

>  <PUBCHEM_SHAPE_MULTIPOLES>
221.39
5.45
1.55
0.9
1.57
0.22
-0.01
0.81
-0.58
0.45
-0.08
0
0.1
-0.92

>  <PUBCHEM_SHAPE_SELFOVERLAP>
443.611

>  <PUBCHEM_SHAPE_VOLUME>
131.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
