29900143
  -OEChem-04262401433D

 27 27  0     1  0  0  0  0  0999 V2000
   -1.4850    0.8997    0.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6484   -1.6355   -0.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327   -1.2678   -0.8797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8438   -1.2998    1.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2483    0.2673   -0.4762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1416    0.9950    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998   -0.0619   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232   -0.1599    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714    1.2682   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702    2.2479    0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117    1.1910   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    2.3460    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970   -1.2660   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204   -0.9562    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775   -2.5682    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140   -0.0612   -1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   -1.1303    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443    1.5829   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8814    0.8494   -1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754    2.1713   -1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206    3.1510    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836    1.2870   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231    3.3216    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099   -3.1244   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864   -2.3697    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2699   -3.1665    0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0890   -2.4214   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 14  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29900143

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
99
78
95
44
40
100
82
43
91
8
79
105
55
37
98
14
104
29
50
92
84
93
96
65
63
33
81
4
102
64
83
7
56
48
32
25
85
86
41
77
15
69
31
72
71
47
103
18
97
70
87
101
2
21
88
51
94
38
39
80
62
30
106
53
42
9
58
3
36
73
59
45
5
19
54
12
66
75
27
23
76
52
6
46
60
10
11
17
34
35
20
90
49
16
24
22
57
26
68
61
28
13
89
67
74

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 0.42
14 0.66
15 0.06
17 0.15
2 -0.65
21 0.15
22 0.15
23 0.15
27 0.5
3 -0.57
4 -0.57
5 0.34
6 0.08
7 0.09
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 4 14 anion
6 6 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
01C83D6F00000001

> <PUBCHEM_MMFF94_ENERGY>
42.211

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.513

> <PUBCHEM_SHAPE_FINGERPRINT>
11137873 295 18411702067344843815
11806522 49 18413389843753395124
12553582 1 18194971729614339210
12932764 1 17531240630574914097
13296908 3 18413387635454500205
16945 1 18196371639607491488
17990270 104 18409724088433159601
18186145 218 17895187801273631645
20201158 50 18263643020990757235
20645477 70 18343297093746956583
20671657 53 18340489971810053814
221490 88 18337115665040090074
22802520 49 18187362142909126997
23557571 272 17677319619469573109
23559900 14 18265325119842991770
2748010 2 18409725179428829104
2871803 45 18264200477950396023
3084891 72 17618774765591553093
33824 294 18194959879662432427
5493415 88 18411697660529011184
58051976 378 18119528984008562100
5902787 121 18336255756863541610
6049 1 18186806915306832473
6338986 31 18193265296215974730
7364860 26 18272087257644733608
74978 22 18338514145146639113
81228 2 17838337372176336544
8809292 202 18334859368400667305
93112 12 18336260163468358269
9709674 26 18263358247743114987

> <PUBCHEM_SHAPE_MULTIPOLES>
285.22
6.36
2.65
0.89
2.49
0.02
0.01
3.05
-1.42
-1.27
0.24
0.38
0.15
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
589.152

> <PUBCHEM_SHAPE_VOLUME>
164.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$