108814370
  -OEChem-06192423253D

 30 30  0     0  0  0  0  0  0999 V2000
   -4.9402   -0.7784    0.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779   -1.1107    0.5444 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0392   -1.0297    0.6465 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8398    0.1707   -1.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3961    0.4439   -0.1817 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870    0.9454   -0.3596 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298   -0.1088   -0.0179 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5502   -1.0172   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4412    1.0755    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667    0.8341    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482   -1.3990   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8184    0.6438    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307    0.5769   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448    0.0608    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4730    0.6926    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004   -1.3977    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8278   -1.5129   -0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3702    2.1673    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    0.7881    1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473    1.9099    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984    0.3257    1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1090   -1.1174   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0854   -2.4825   -0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5957    1.0648    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0095    0.9953   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -0.4739   -1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502    1.1747   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872    1.9010   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287    0.6798    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682    1.7192    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
108814370

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
76
64
66
34
15
60
13
50
23
61
75
4
26
56
59
5
6
71
54
65
72
45
21
17
53
42
47
43
1
10
69
58
68
2
39
16
74
18
41
20
63
24
62
27
28
73
35
36
51
31
49
55
37
46
11
57
52
7
33
38
70
44
12
29
77
48
19
32
25
14
40
8
9
30
67
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 0.27
11 0.28
12 0.28
13 0.3
14 0.57
15 0.3
2 -0.57
28 0.37
3 -0.52
4 -0.52
5 -0.81
6 -0.73
7 0.8
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 cation
1 6 donor
6 1 5 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
4

> <PUBCHEM_CONFORMER_ID>
067C602200000003

> <PUBCHEM_MMFF94_ENERGY>
17.4965

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.675

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 17775283872195000769
114248 4 13334736838335339893
12236239 1 18260831501339763361
12815109 37 17894346683341613173
13167823 11 18410853269716102363
13675066 3 16702299053387065856
13760787 5 17458346338395126188
14123238 8 11169913883312041800
17834072 33 18409451409744727964
17834072 8 18260539018752159693
17834076 25 17967814946392247049
200 152 18333731329726828809
20279233 1 16845299349604712373
20281475 54 18260542303848226760
20645477 70 14201665421862103760
20828058 44 18272367568278865208
212847 35 10735876171322550478
22485316 2 18408600344620901041
2297311 6 17989219143550722885
23402539 116 17603580811949068237
23559900 14 18201714093566070096
42 15 18343582945042159773
4214541 1 18341894069739406145
5104073 3 18272368715093188921
542803 24 17167864162044821749
77779 3 18272369784545436480

> <PUBCHEM_SHAPE_MULTIPOLES>
270.27
12.02
1.26
0.85
4.9
0.2
0.1
2.06
-0.43
-0.91
-0.06
0.49
-0.01
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
528.179

> <PUBCHEM_SHAPE_VOLUME>
162

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
