24100
  -OEChem-04252411493D

 25 26  0     1  0  0  0  0  0999 V2000
    4.3594    0.8348    0.2301 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -1.2611    0.6944 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9645   -0.5837   -1.3701 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999   -0.4919    0.7437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0535    0.4457   -0.9176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8603   -1.4010    0.3700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954    0.6954    0.3882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6139    0.4498    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548    1.1298   -0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904    1.4673    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1469   -0.7952   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286   -0.0047    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492   -0.4552    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617    1.2402    0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242   -1.0225   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945   -0.2478   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838    1.4233    1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828    2.2168   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1883    0.8328   -1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0617    2.4420    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322   -1.6000   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3502    2.0455    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787   -1.9951   -0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7563   -1.4761   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6696   -2.0586    1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24100

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
5
4
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.34
10 -0.15
11 -0.15
12 -0.14
13 0.65
14 -0.15
15 -0.15
16 1.16
2 -0.34
20 0.15
21 0.15
22 0.15
23 0.15
24 0.4
25 0.4
3 -0.34
4 -0.43
5 -0.7
6 -0.85
7 0.42
8 -0.14
9 0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 6 donor
3 5 6 13 cation
5 4 5 7 9 13 rings
6 8 10 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00005E2400000003

> <PUBCHEM_MMFF94_ENERGY>
30.8704

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 13767918057132943590
11401426 45 18272642437596030553
11543360 7 17023194850252303190
11806522 49 18343301495898491489
12032990 46 18272656727120879956
12236239 1 16558752317449845483
12670546 56 16226034588057055012
13675066 3 16702306736935716129
13690532 89 18413107247268045754
14252887 29 17489875920827100630
16945 1 18059855043452612816
17834072 33 13406797757041848233
18186145 218 18409173181900403968
19026448 5 16805321067868600472
19433438 38 18187079538419158671
1986462 14 18187363212355808453
200 152 17917703613678240949
20281475 54 18338521832916228226
20645477 70 18412265004556184358
20871999 31 17676201377963678949
21267235 1 18343029878246518398
22094290 60 17822008701180690237
221490 88 18194123151535221531
22485316 2 18334290963638313602
23402539 116 17312814975095168039
23402655 69 18272928297956078549
23557571 272 18040434365693125877
23559900 14 18260261920078111098
265663 24 16805319994042302610
2748010 2 18126565849936354192
296302 2 8430313549867783241
5104073 3 18342455911221740977
8809292 202 18335143154349813115

> <PUBCHEM_SHAPE_MULTIPOLES>
291.62
8.95
1.36
0.89
0.79
0.09
0.15
-2.4
0.61
0.06
-0.11
0.04
0.02
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.717

> <PUBCHEM_SHAPE_VOLUME>
162.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$