70796644
  -OEChem-04192422003D

 25 26  0     0  0  0  0  0  0999 V2000
   -1.8019   -1.8644    0.3405 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0670    0.4485   -0.7361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086    0.4657    0.2702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1374   -1.7982    0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2875    0.4769    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5448   -0.0903    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625   -0.1561    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1755   -0.5025    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920   -0.9739   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280    1.1929    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8225   -0.5745   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583    1.5925    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056    0.7087   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3618    1.0748   -0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8485   -0.0218    1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450    1.5183    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5585    0.9538   -1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286   -1.9785   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    1.9020    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5600   -1.2616   -1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573    2.5911    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9504    0.5442    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9283    1.0435   -1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2630    2.1244   -0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2414    1.0198   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 25  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70796644

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
7
4
5
6
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.27
17 0.36
18 0.15
19 0.15
2 -0.9
20 0.15
21 0.15
25 0.15
3 -0.57
4 -0.51
5 0.45
6 0.05
7 0.2
8 0.46
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 cation
1 2 donor
1 3 acceptor
3 3 4 8 cation
5 1 3 4 7 8 rings
6 6 9 10 11 12 13 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>
0438456400000002

> <PUBCHEM_MMFF94_ENERGY>
24.5326

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18335138738901529133
10608611 8 18268994352857810832
11471102 20 18343586235467084980
11543360 7 16559027220593947213
124424 183 18342181068144006882
12500047 106 18336265738204156378
12730499 353 18335989671266452779
12932764 1 17531517772003222794
13380535 76 18342460343849834374
13571099 22 18131358501042106406
13922767 16 18412543210877770216
14325111 11 18341056319167054346
14897335 6 18412543227693830834
14911166 2 18341335513310441470
15219456 202 18270125728869035274
15242439 84 18410862053272291414
15775835 57 18186238437514171586
17834072 8 18411707560703039198
18186145 218 18341902878384644075
200 152 17060623295424310795
20201158 50 18201729448522311950
20279233 1 18342745134720385762
20432913 95 9151170974177977877
20528008 55 18412545426743297696
20645477 56 18261392282107963845
20645477 70 18131077000121947918
20871999 31 17845640569385090599
21119208 17 17346595266392812581
212847 35 18187082832516688860
22218785 32 18413388722313477759
22892500 29 18131346440737392744
231179 274 18040712545912838341
23402539 116 18341886407142937516
23402655 69 18202283601918507029
23559900 14 18343023298704618106
25 1 18410290281377013623
2748010 2 18269285723312661706
276578 36 16950278503494961858
3060560 45 18060422391716432942
4028521 119 18409727348782920101
4047638 21 18408886230724164528
4072396 5 18341883075218987162
495365 180 17703496779565974344
4990 188 18131071515448275519
5104073 3 18339364166603684098
69090 78 18343863324934189311
93112 12 18343025522880401494

> <PUBCHEM_SHAPE_MULTIPOLES>
277.02
9.19
1.67
0.77
6.23
0.42
-0.03
-4.08
-2.14
0.05
0.12
0.16
-0.02
0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
572.798

> <PUBCHEM_SHAPE_VOLUME>
161.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$