942
  -OEChem-04232404463D

 26 27  0     1  0  0  0  0  0999 V2000
    1.7001   -0.6523    0.5015 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8739   -0.6200   -0.7331 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830   -0.1411   -0.6172 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5191    1.2141   -0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7258    1.3445   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382   -0.0873    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840   -0.0215   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -2.1076    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    0.7582    0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494   -0.6850   -0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489    0.8500    1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2401    0.1480    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9949   -0.7954   -1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532    2.0771   -0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598    1.1893   -2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5684    1.8398   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567    1.9300    0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903   -0.5857   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297   -0.1371    1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343   -2.4339    1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326   -2.5646   -0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176   -2.5053    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781    1.3004    1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -1.3093   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958    1.4521    1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3069    0.1865    0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
942

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
4
10
5
12
3
7
9
15
2
11
6
13
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.81
10 0.16
11 -0.15
12 0.16
2 -0.62
23 0.15
24 0.15
25 0.15
26 0.15
3 0.41
6 0.27
7 -0.14
8 0.27
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000003AE00000001

> <PUBCHEM_MMFF94_ENERGY>
27.6745

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17967530194735330268
10857977 72 16559025013138902233
12202030 40 16516266032099756971
12326174 3 17749100067947034066
124424 183 15936954310812644708
12932764 1 18410581651826557541
13380536 127 17775288244260444961
13538477 17 18130500916084350839
13764800 53 16630263428196476395
15279307 12 18413388756415091031
15775835 57 18272940426764361432
16945 1 18187087256053286020
20201158 50 16877659054382578152
20279233 1 16370722634406799835
20645464 45 16226045617474918937
20871998 22 18049157766325660082
22445834 79 18339924805400547155
22802520 49 14763531247843241688
23236772 104 18200595907462318569
23552423 10 18270965648183457399
2748010 2 17899960648274587470
29004967 10 17603305933947016140
3248919 1 16950288407605169501
369184 2 18333452040956985057
7364860 26 17988368061742964190
77492 1 18343300374801205500
8030462 33 18343022202791508469

> <PUBCHEM_SHAPE_MULTIPOLES>
236.99
5.02
1.48
1.07
1.07
0.45
-0.03
-0.39
0.49
-1
0.15
0.31
-0.05
-0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
494.606

> <PUBCHEM_SHAPE_VOLUME>
135.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$