10235
  -OEChem-04242409133D

 28 30  0     1  0  0  0  0  0999 V2000
   -2.2854   -2.0866    0.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076   -0.5140   -0.1633 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334    0.1880    1.5016 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336   -1.1482   -0.6112 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1718    1.2110   -0.6095 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8572    0.1294   -1.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745   -1.5789   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749   -0.9239    0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492    1.4165    0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698    0.8347   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118    1.7857   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205   -0.9190    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692    1.4393    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304    0.1659    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3572   -1.9468   -1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    2.1496   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422   -0.0173   -2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899    0.4187   -1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322   -2.0917   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979   -2.3174    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238   -1.8354    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380   -0.7405    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611    1.7789    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644    2.1913    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6169    0.3488    2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9755    2.8387   -0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925    2.2409    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9500   -0.1100    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  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
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10235

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.03
11 -0.15
12 0.62
13 -0.15
14 -0.14
2 -0.47
25 0.36
26 0.15
27 0.15
28 0.15
3 -0.9
5 0.14
7 0.3
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 cation
1 3 donor
6 2 10 11 12 13 14 rings
6 2 4 5 6 7 10 rings
6 3 4 5 6 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
000027FB00000001

> <PUBCHEM_MMFF94_ENERGY>
27.6782

> <PUBCHEM_FEATURE_SELFOVERLAP>
31.993

> <PUBCHEM_SHAPE_FINGERPRINT>
11680611 10 18040990760861639618
12251169 10 18409157797137529056
12326174 3 15357699716827508644
12382932 28 18340483460528986953
12423570 1 8276538113139728996
12524768 44 18411425016047272117
12696612 119 18410289237594511160
13538477 17 18040723566872760015
15775835 57 18410018727537386544
15852999 172 18120342437997834621
16945 1 18338520720577818213
17804303 29 18267584611431530994
17990270 104 18410016562878975126
20361792 2 16298657292363901402
20511035 2 18343300331904351838
20588541 1 18053386500540293198
20653091 64 17822292426619822702
21501502 16 18411700997465444453
232386 152 18334295323367937022
2334 1 18266745855805254935
23388829 49 17765985486989556743
23419403 2 17329090087764386493
23552423 10 18042979837736890069
23559900 14 18054799386721858766
2748010 2 18340211889857494231
5084963 1 18270972236615537205
5337951 7 17916311545414688772
53812653 166 18125721179982213153
7364860 26 18412269466868929900

> <PUBCHEM_SHAPE_MULTIPOLES>
272.28
4.11
1.97
1.05
1.33
0.23
0.03
0.16
0.7
0.55
0.02
-0.79
-0.09
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
589.542

> <PUBCHEM_SHAPE_VOLUME>
142.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$