66490026
  -OEChem-05062423283D

 32 34  0     0  0  0  0  0  0999 V2000
    1.2638    1.4611    0.0963 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3032   -0.7589   -0.1022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612    1.1436    0.1078 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7467    0.4533    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -0.8348   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762    1.6012    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662   -0.4923   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645    0.8703    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479   -1.2789   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    0.5891    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565   -2.7550   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3452    0.5694    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4200    1.2928   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5435   -0.7232    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6931    0.7237   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164   -1.2924    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8913   -0.5690    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    0.3653    1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7494    0.6285   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3829   -1.7010    0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3975   -1.0018   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9726    2.0204   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8098    2.3897    0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825   -3.1968    0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651   -3.2167   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951   -3.0002   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522    2.1584    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2787    2.3007   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478   -1.3054    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5301    1.2870   -0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735   -2.2950    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8830   -1.0113   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 11  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66490026

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
8
7
2
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.62
10 0.72
11 0.14
12 0.1
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.62
27 0.4
28 0.15
29 0.15
3 -0.6
30 0.15
31 0.15
32 0.15
5 0.14
6 0.14
7 -0.14
8 0.17
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 donor
4 1 2 3 10 cation
5 4 5 6 7 8 rings
6 1 2 7 8 9 10 rings
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
9

> <PUBCHEM_CONFORMER_ID>
03F68EAA00000001

> <PUBCHEM_MMFF94_ENERGY>
56.4708

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.544

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408038485916499909
10616163 171 18410857706860872455
11471102 20 18412824681464593932
11615757 297 17775288274367466113
11806522 49 18411419518188433237
12107183 9 17479465538835337673
12236239 1 17203610384712506253
13862211 1 18339925897256235134
14251717 144 18413389826104150918
14252887 29 17561371655886009100
15196674 1 18410293613986623307
15219456 202 18408887326025188527
15375358 24 18334295366301733795
15536298 74 18342177739096063462
15961568 22 17240769544437174876
17834074 16 18410294700903564543
19433438 38 18260264140396776885
200 152 18059853970021999241
20261772 1 18130226063752324175
20279233 1 18334300859585893899
20645477 56 18041841706380750237
20645477 70 18201156555308228670
21267235 1 18411991247060535687
21682296 61 17844537595987741958
21709351 56 18333725831926077884
221490 88 18263652916553196147
22854114 59 18413107277211497544
23402539 116 17385435523075737317
23402655 69 18342453716883868021
23557571 272 17603584084735286285
23559900 14 18266172842669852882
239999 70 18272094881396287670
26918003 58 18410571786307764729
2871803 45 18409166584503479318
33824 294 18410573968225224826
351380 180 18334010609685003538
3545911 37 18408324367724640165
4072396 5 18336250268159088058
4214541 1 18408322160006234285
474229 33 18411701027936540290
4921388 177 16298680464087029875
4990 188 17988653977842245300
5104073 3 18410293588338237233
542803 24 14490191600679294757
58051976 378 18412825767864434191
77779 3 18409450284542352565
81539 233 18409450284663802038
9709674 26 18408610240642691691

> <PUBCHEM_SHAPE_MULTIPOLES>
334.91
10.33
1.96
0.69
4.23
0.86
0.01
-0.86
0.01
-0.87
-0.15
0.15
0.04
0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
729.424

> <PUBCHEM_SHAPE_VOLUME>
178.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$