636970
  -OEChem-05102422553D

 22 24  0     0  0  0  0  0  0999 V2000
   -3.0952   -1.1383    0.0003 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303   -2.0753    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    1.1946   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704    0.1077   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497   -0.6246   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -0.8260    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342   -1.9638   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919    1.4796   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227   -0.0995   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582   -0.4550    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529    0.9114    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1172    0.2390    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6405   -2.8592   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8401   -2.9480    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    2.2440   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495   -1.1970    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915    2.9221   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5912    1.2334    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1939    0.1485    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414    2.3928   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
636970

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.08
10 -0.15
11 -0.15
12 -0.15
13 -0.11
14 0.08
15 0.15
16 0.27
17 0.15
18 0.15
19 0.15
2 0.03
20 0.15
21 0.15
22 0.15
3 -0.57
6 -0.15
7 -0.3
8 -0.15
9 0.38

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
0009B82A00000001

> <PUBCHEM_MMFF94_ENERGY>
20.2706

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.538

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18269562649823917585
10608611 8 18336262358312762333
10967382 1 18410575067483216229
10980938 120 18410293579642702698
11132069 177 18409161134285030193
11471102 20 18410852135828814564
13380535 76 18409166636064439275
13922767 16 18412258428644444280
14144814 61 18410292484663445169
14251717 144 18411132524379194455
14325111 11 18410574010995224865
14415576 193 18409451383806060708
14897335 6 18412541041539516471
14911166 2 18340780281993370094
15196674 1 18410574002336724997
15219456 202 18408046208341330363
15442244 35 18123751945971836891
15536298 74 18343584027590059820
15775835 57 18342178890316071365
16945 1 18338798892619157062
17802600 8 18410285921879823597
18186145 218 18201450176478637336
193761 8 17474107601424659046
200 152 18201429303580994847
20645477 70 18341045204039859239
21267235 1 18411708672746354999
21501502 16 18410007732695473739
21524375 3 18410008879245961410
221490 88 18410020930808623738
22854114 111 18409449180551043729
23402539 116 18272362118144877340
23402655 69 18342171142427308133
23463225 33 18335136484017272992
23559900 14 18268987600974367386
25 1 18409730647037988174
2748010 2 18337958998879431534
4990 188 18059586779974568822
5104073 3 18410293626940130427
528886 8 18411414020920399386
53812653 166 18412823594779845896
57096353 35 18341889749070482351
6333272 397 18336265746740986227
69090 78 18272366528955048887
7364860 26 18269838627142541870
9709674 26 18410860953866762711

> <PUBCHEM_SHAPE_MULTIPOLES>
282
6.63
2.03
0.61
2.74
0.24
0
-1.94
0
-0.41
0
0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
619.017

> <PUBCHEM_SHAPE_VOLUME>
154.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$