877366
  -OEChem-05052409073D

 31 32  0     0  0  0  0  0  0999 V2000
    4.0985   -0.1216   -0.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -0.2809    0.7480 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887   -0.8895   -1.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126    2.5177   -1.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611    2.3767    0.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -0.2760   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126   -0.4275   -0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180    0.2201    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    0.1356    1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942   -0.5257   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794   -0.8305   -2.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316   -0.4910    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    0.5957    1.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    0.5387    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1632   -1.7566    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8207    0.3029   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237   -1.9927    0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3523   -0.9629    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258    1.8675   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9708    0.3517    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927   -0.1488   -3.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093   -0.8203   -2.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870   -1.8437   -2.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6781   -0.2316    1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4827    1.4624    1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6455    0.8533    2.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5239   -2.5636    1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4945    1.0876   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377   -2.9780    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4121   -1.1462    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456    3.4112   -1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  2  0  0  0  0
  4 19  1  0  0  0  0
  4 31  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
877366

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
128
105
20
18
50
56
121
59
22
84
66
73
82
126
104
102
37
88
114
29
58
115
40
21
71
38
112
78
3
123
99
111
62
87
98
43
48
51
12
107
6
49
110
95
46
120
27
101
60
116
85
8
93
36
86
61
72
108
89
17
103
124
57
34
69
127
81
10
90
30
63
125
54
119
44
92
67
64
83
11
113
65
117
26
47
70
97
68
122
19
39
55
41
42
76
7
31
23
9
91
100
106
14
53
74
45
5
77
28
2
52
109
15
96
32
4
35
80
118
75
16
25
94
24
33
13
79

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.28
10 0.81
11 0.18
12 0.08
13 0.18
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.63
2 -0.23
20 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.5
4 -0.65
5 -0.57
6 -0.09
7 -0.04
8 -0.04
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 19 anion
5 1 6 7 8 9 rings
6 12 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
000D633600000001

> <PUBCHEM_MMFF94_ENERGY>
46.5271

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10646746 165 18410573942618529096
11132069 177 18413394241514991705
11640471 11 17168717310164431741
12107183 9 17392738295030027352
12173636 292 18045777893346243709
12236239 1 17022900164188467691
12403259 415 18131635560750245260
12403814 3 18059565940629821723
13296909 8 18040707043949020981
13583140 156 18270379634640603194
14386348 63 18202849859102202275
14739800 52 17969505004020036660
15342168 16 16701738375265655304
15961568 22 18190744322581965988
16752209 62 18186524284772903131
16945 1 18260274036022545343
17349148 13 17240483619478218474
173720 79 17459181886002839029
18186145 218 18129955472338532498
19049666 15 18057614157177356478
192875 21 17095241436210105692
200 152 15864061087821504058
20279233 1 18201725067334111610
204376 136 16916781950706454770
20510252 161 18410573951155852977
20600515 1 18337116773405260121
20645477 70 17131556046587057718
20693207 138 17845396391334653350
21033648 29 17774988086513860800
21065201 7 18335707104940826354
21728266 224 18041546031556382987
22943178 12 18201726106911200830
2297311 6 18338249227099932590
23048698 100 16226052205859695110
23402539 116 18336817672067552007
23557571 272 18342185444267450980
23559900 14 18339088081721414422
3268164 11 18408879629517719061
474 4 14691419889726729354
573450 72 17822001004229875082
6049 1 18059028193628805150
621550 34 17775570848866379878
633830 44 16128389155074889198
6913067 236 17916568947020649159
7615 1 17167869664135181580
77492 1 17095531690105152990
81228 2 18264510428602158977

> <PUBCHEM_SHAPE_MULTIPOLES>
361.66
8.98
1.89
1.52
3.99
1
-0.57
-0.73
1.92
-2.29
-0.21
1.91
-0.24
1.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
786.022

> <PUBCHEM_SHAPE_VOLUME>
197.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$