1221
  -OEChem-05042406363D

 23 23  0     1  0  0  0  0  0999 V2000
   -2.8075    0.0816    0.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053    1.9962   -0.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982    0.7232    1.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.1212    0.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716    1.3182    0.0871 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235   -1.5456   -0.5638 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880   -0.8870   -1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532   -0.2955   -0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160   -0.9722    0.0285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8244   -0.8233    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427    1.1449   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0132    0.3892    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   -2.2510    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757   -1.8910   -1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193   -0.2972   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143   -1.6117    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037   -2.5838   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2604   -2.3805    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775   -2.9054    0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7968    2.1683    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6123   -2.4667   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245   -1.6943    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536    1.6042    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  2  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1221

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
5
4
23
24
14
16
19
22
10
15
12
13
21
17
20
18
9
6
7
3
2
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.11
10 -0.06
11 0.62
12 0.66
13 0.14
2 -0.57
20 0.37
21 0.36
22 0.36
23 0.5
3 -0.65
4 -0.57
5 -0.39
6 -0.99
7 0.14
8 -0.12
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
3 3 4 12 anion
5 1 5 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000004C500000001

> <PUBCHEM_MMFF94_ENERGY>
11.6826

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.653

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18264481961216042507
12423570 1 12459967509006455503
12524768 44 18410852148882619015
13380535 21 18341342144855945470
15775835 57 17775281711599363292
16945 1 18192427476713428806
17844478 74 18341055215249728450
19973954 147 18412544292993224860
20201158 50 18057604261377657694
21501502 16 18343017783127943990
21922407 69 17241864589018672608
22802520 49 18339371785706932654
23388829 49 17765428034589162087
2748010 2 18411138051891666063
369184 2 17386272247134671593
5084963 1 18270389478135731741
54338 74 18115011022194929495

> <PUBCHEM_SHAPE_MULTIPOLES>
234.09
4
1.99
1.03
0.86
0.18
-0.16
0.56
-0.63
-0.53
0.2
0.27
-0.12
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
479.89

> <PUBCHEM_SHAPE_VOLUME>
135.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$