76751
  -OEChem-12282220173D

 23 23  0     0  0  0  0  0  0999 V2000
    4.2219   -0.0145   -0.3489 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593    0.0085    0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940    0.0045    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910    0.0079   -0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941    1.2106    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885   -1.2053    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472   -0.0028   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5648    1.2070   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591   -1.2090   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7126   -0.0068   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173    0.8834    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2206   -0.8646    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581    0.8957   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -0.8678   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268    2.1598    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367   -2.1517    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894    2.1533   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -2.1581   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -0.8872    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1990    0.8736    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8914   -0.0099   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762    0.8109    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7410    0.0457   -1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76751

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
4
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.99
10 0.14
15 0.15
16 0.15
17 0.15
18 0.15
2 0.14
22 0.36
23 0.36
3 -0.14
4 0.27
5 -0.15
6 -0.15
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
6 3 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00012BCF00000001

> <PUBCHEM_MMFF94_ENERGY>
16.6058

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14476963384680277354
11206711 2 18337658738148700893
12032990 46 18341051925547574107
12897270 3 18411136939605568084
13024252 1 17603309266915438979
14325111 11 18337390439904514864
14911166 2 18410848876423319229
14993402 34 18113335318965782301
15310529 11 16588292870071861609
15775835 57 17530965782732403524
16945 1 18410562994688823985
20201158 50 17988929963703155830
20645476 183 17749389294955053083
20653085 51 16877951584774037332
21040471 1 18338506431332322817
21119208 17 18040436590206382726
21293036 1 18408321094558536613
23235685 24 18408316679474535543
23402539 116 18342167852160378756
23402655 69 18123165954674647981
23552423 10 18116429447686437520
23559900 14 18341330068183284728
2748010 2 18049993687024737081
29004967 10 16272207496290792786

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
5.64
1.21
0.75
3.11
0
0
-0.02
-1.43
-0.5
0.07
0.18
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
405.226

> <PUBCHEM_SHAPE_VOLUME>
118

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$