3773
  -OEChem-05112401083D

 20 20  0     0  0  0  0  0  0999 V2000
    2.3796    0.8450   -0.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901   -1.2021   -0.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089    0.0951   -0.4403 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4086    0.1001    0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603   -1.0800    0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337    1.3889    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960   -1.1637   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788    1.2013   -0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995   -0.1845   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020    0.2182    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665   -0.9622    1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184   -2.0271    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    2.2108    0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9236    1.7054    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507   -1.4466   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2325   -1.9550   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    2.1216   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087    1.0356   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213    0.0012   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005    0.6781   -0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3773

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
19 0.36
2 -0.57
20 0.5
3 -0.9
4 0.06
7 0.27
8 0.27
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_CONFORMER_ID>
00000EBD00000001

> <PUBCHEM_MMFF94_ENERGY>
2.6714

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.502

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14666959655474559443
12897270 3 18342177799436537412
137420 1 14181735987143955250
16714656 1 18334856121521423041
16945 1 18340484559966715913
18185500 45 17254825378609894499
20653085 51 17240776042447561116
21040471 1 18118665656990488393
23552423 10 18335700477463364762
24536 1 18200592488821318720
29004967 10 17775280599055147234
369184 2 16805602620175886472
5084963 1 14706925124916992857

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
2.57
1.5
0.96
0.58
0.08
0.11
0.07
-0.69
-0.26
-0.01
-0.01
-0.09
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
332.536

> <PUBCHEM_SHAPE_VOLUME>
98.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$