562228
 OpenBabel05082101313D

 30 30  0  0  0  0  0  0  0  0999 V2000
   -0.0462   -0.3128    0.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7634    0.2401   -0.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021   -2.0135    0.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632    2.2625    0.4643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163   -0.4419   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264   -1.1886    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236   -1.1283    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927    0.9299   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1766    0.1885    1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794   -0.8625    0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228   -0.4341   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918    1.6242   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6068    0.9421   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504    1.0472    0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5336    0.2694   -1.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653   -1.1221   -2.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759   -1.5352   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -2.0455    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856   -0.3062    2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5758    0.8432    2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475   -2.2005    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    1.4834   -0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5689   -0.9651   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796    2.6953   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5404    1.4825   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4666    0.5884   -2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490    0.9847   -1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774   -1.1740   -3.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604   -1.3926   -1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8576   -1.8704   -1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  2  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
562228

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
80
81
158
43
64
38
26
35
58
29
28
50
55
156
135
13
51
45
63
121
61
74
85
104
48
126
69
40
2
16
18
77
3
54
109
96
79
157
70
5
20
14
136
49
9
78
111
7
113
42
131
130
95
47
8
127
88
122
46
30
133
115
60
23
140
82
67
123
73
83
132
149
129
19
99
87
65
143
152
145
134
68
120
75
39
44
53
146
128
21
105
72
6
71
84
41
10
92
106
34
117
76
33
59
101
37
94
17
160
138
125
62
108
24
57
97
89
4
31
119
66
86
114
139
154
162
148
93
159
147
118
102
12
110
56
112
103
155
116
32
98
153
141
11
90
142
151
22
107
15
27
25
52
137
150
124
144
91
163
100
161

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 0.66
11 -0.15
12 -0.15
13 -0.15
14 0.66
15 0.28
2 -0.43
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.57
4 -0.57
5 -0.14
6 0.42
7 -0.15
8 -0.15
9 0.12

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
1 9 anion
6 5 7 8 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0008943400000050

>  <PUBCHEM_MMFF94_ENERGY>
38.9503

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 17676487280307840550
11089746 13 18272085024900004256
11543360 7 17489585688491071120
12077114 3 15864064369239782911
12670546 177 17346317141453844748
128620 24 14189573040123859360
13583140 156 16877944957555155832
13675066 3 15936412230258198226
14251758 9 15864613000310199384
15239191 94 10015587181713062400
18186145 218 17967538965032239986
19433438 15 18201440242219333604
200 152 18060136557126279158
20300324 65 18130785676811263013
20645477 56 17822017535522236339
20645477 70 18334862684622445794
20871999 31 17274812529256574845
21079973 296 14979666719533842566
21095088 737 18057037132468640416
21503847 285 14707217630113616158
221490 88 10879725269147517796
231179 274 17313099752896545296
23402539 116 18341892953026667136
23402655 69 18270962349564210364
4028521 119 17894625946399740421
4921388 177 16128665158289534615
53428517 29 15140675895349204156
59027123 10 18272369733016320132
633830 44 18262809462454575426

>  <PUBCHEM_SHAPE_MULTIPOLES>
305.8
9.44
1.76
1.37
4.46
0.31
-0.43
1.9
-2.61
-0.34
0.08
-1.97
-0.26
-0.84

>  <PUBCHEM_SHAPE_SELFOVERLAP>
619.606

>  <PUBCHEM_SHAPE_VOLUME>
177.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
