76310
  -OEChem-05082406063D

 21 22  0     0  0  0  0  0  0999 V2000
    3.4237   -0.0034   -0.1448 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613    0.0027    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545    1.2363   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572   -1.2322   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426    0.7009   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1410   -0.6995   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3293    1.4140   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263   -1.4151   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5295    0.7002    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279   -0.7039    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    0.0050    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876    1.5292   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102    2.0857    0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141   -2.0813    0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900   -1.5253   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332    2.4985   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278   -2.4997   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4109    0.0099   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827   -0.8748    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750    1.2355    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4723   -1.2413    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  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
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  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  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76310

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.99
10 -0.15
16 0.15
17 0.15
18 0.36
19 0.36
2 0.27
20 0.15
21 0.15
3 0.14
4 0.14
5 -0.14
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
5 2 3 4 5 6 rings
6 5 6 7 8 9 10 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>
00012A1600000001

> <PUBCHEM_MMFF94_ENERGY>
21.2704

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.381

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339350959120110913
12897270 3 18410853278290063261
13024252 1 15357696379437355409
14128692 85 18338801237676569068
14325111 11 18411136926805218128
16945 1 18410570686658765851
193761 8 17329709821216469353
20201158 50 18412823577447106231
20871998 184 18201441440652671423
21040471 1 18339079272400319241
23235685 24 18340199709161606321
23402655 69 18124296243864078157
23463225 33 18262795160477340858
23552423 10 18188490301578130398
2748010 2 18050564337543296717
29004967 10 18410577292297433219
369184 2 18408036303861792163
5084963 1 18271807951230628257
528886 8 18411132519952364827

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
3.95
1.53
0.63
1.39
0
0.01
0
0
-0.37
-0.03
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
430.955

> <PUBCHEM_SHAPE_VOLUME>
113.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$