12350898
  -OEChem-04232422333D

 27 27  0     0  0  0  0  0  0999 V2000
    0.1291    0.6799    0.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501    0.3368    0.7031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250    0.2559   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271   -1.2148   -0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270    1.1627   -0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782   -1.4360    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740    0.9277    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2725   -0.5434    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882    0.5043    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0193   -0.2655   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170   -0.4076   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601    0.3657   -1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731   -1.8342   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404   -1.5728   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940    0.9763   -1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251    2.2161   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7364   -1.2358    1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874   -2.4870    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7395    1.5311   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793    1.2678    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044   -0.8443   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0520   -0.6834    0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840   -1.2564   -0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8213    0.3616   -1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9680   -0.8564   -1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9855    0.5677   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7509   -1.0426    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  2  0  0  0  0
  2  9  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  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 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  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
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12350898

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
11
12
13
14
3
2
17
9
4
18
15
5
7
16
8
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.55
10 0.25
2 -0.55
3 0.25
9 0.6

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 9 cation
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00BC75B200000001

> <PUBCHEM_MMFF94_ENERGY>
3.7019

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.338

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 10375869675486953832
12186901 62 18040715822930596685
124424 183 17846779589662472496
12932764 1 17749095695538652536
13024252 1 14779263103563858629
14577589 140 18202283619145914015
14993402 34 17676481765991845327
190213 19 17530684320582585326
19422 9 18041286542543198550
20201158 50 18060704966083542630
20279233 1 17989483026794751406
20281407 28 18413110588879319538
20645464 45 18060424611961199991
20711983 171 17458900431751612357
21293036 1 13912324607321434002
22485316 2 18272931631204023990
23402539 116 15913607255697762721
369184 2 16200145547345911185
528716 315 17240768410079763810
57812782 119 9367347028893031250

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
6.6
1.27
0.9
6.65
0.19
0.02
0.8
0.32
-0.97
0.05
0.07
-0.08
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
421.177

> <PUBCHEM_SHAPE_VOLUME>
129.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$