96215
  -OEChem-06042102373D

 15 15  0     0  0  0  0  0  0999 V2000
    3.1243    0.0204    0.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636    0.7610   -1.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219   -1.0182   -0.4408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3322    0.8806    0.2651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -0.3622    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173   -0.9105    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224    0.8070    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5409   -0.2337   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    0.0557   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444   -1.8697   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126   -1.0648    1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418   -1.9187   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699    1.6007    1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671   -0.5299   -0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869    0.6327    0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
96215

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
12 0.27
13 0.15
14 0.15
15 0.5
2 -0.57
3 0.03
4 -0.57
5 -0.33
6 0.24
7 0.08
8 0.04
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000177D700000001

> <PUBCHEM_MMFF94_ENERGY>
5.4517

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 17418096515962862500
14390081 3 18201717340534660120
15310529 11 14261355725768117929
21040471 1 18201158728746075531
23552423 10 18268712701724488191
29004967 10 16660364740491397722
369184 2 18202280299151797467
5084963 1 17967246533219293730

> <PUBCHEM_SHAPE_MULTIPOLES>
163.52
3.99
1.01
0.85
1.12
0.03
0.1
-0.4
0.16
-0.27
-0.02
0.2
-0.09
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
336.931

> <PUBCHEM_SHAPE_VOLUME>
95.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
