3017597
  -OEChem-10101914593D

 29 29  0     1  0  0  0  0  0999 V2000
    0.0087    1.1040   -0.5722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1585   -0.2317    0.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408   -0.1001   -1.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836   -1.2439    0.4785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501    0.8166    0.3281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5261    2.1268    0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214    0.5194   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1606    0.1232   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230   -0.8661   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.3196   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2642   -0.9245   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568   -1.4601   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686    0.7255    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6796   -0.6644    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2760   -1.2444    0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256    0.1460    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314    1.9713    1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    2.6426    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973    2.8029    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4590   -1.4978   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520    2.4022   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7269   -0.2910   -0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9096   -1.8527   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374   -2.5434    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4355    1.3568    0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1369   -1.7753    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8228   -1.8628    1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6263   -0.3267    1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5475   -0.5455    0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  2  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3017597

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
73
18
43
82
184
164
27
139
173
108
158
80
69
12
137
26
145
134
3
106
182
8
175
15
60
38
167
24
143
56
127
171
129
185
36
161
51
156
11
21
154
103
41
4
153
169
102
142
14
133
25
78
34
150
162
40
32
146
100
181
170
64
151
50
138
179
44
7
128
165
59
132
148
107
63
104
183
123
37
126
88
61
84
115
75
140
97
53
155
49
120
159
66
62
67
186
77
174
109
105
152
168
116
31
57
45
17
96
89
5
68
176
46
85
28
10
124
42
55
33
177
52
20
39
87
9
117
16
141
101
29
119
19
110
79
72
23
30
125
90
65
121
149
93
144
74
35
95
178
163
180
135
13
130
147
111
98
81
6
113
76
94
172
157
2
122
91
83
118
131
136
86
112
166
22
70
48
92
71
99
47
160
58
54
114

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.15
11 0.28
12 -0.15
13 -0.15
14 0.08
2 -0.43
20 0.15
21 0.15
24 0.15
25 0.15
29 0.45
3 -0.57
4 -0.53
5 0.34
7 0.08
8 0.66
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 acceptor
1 4 donor
6 7 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
002E0B7D00000001

> <PUBCHEM_MMFF94_ENERGY>
34.8144

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

> <PUBCHEM_SHAPE_FINGERPRINT>
11806522 49 18335421257718719082
12032990 46 18260547818396363332
12251169 10 16845572032593372753
13705890 14 18040149626124421500
14178342 30 18126001560058560330
14252887 29 18060149738127865615
14350558 41 18187933905845023253
14350574 20 18187087256406921710
14993402 34 11818989682111966159
15375462 189 18130784598689913273
15477762 27 18186522128841700012
187816 3 13695586663783875951
19050596 39 18272371944961530744
193927 3 18337401473459545235
200 152 18408884040333009163
20112054 13 12535624981386144920
20279233 1 16370446657315548560
20281475 54 18189057491271038230
20645477 70 18187082875165746434
21267235 1 18412551994349900886
212847 35 9799700276669664790
21501925 9 18410289199166496424
22485316 2 18410854404188751199
22959321 4 18410292519139422816
23402539 116 18341324531158199863
23557571 272 17023175067802126701
25610 137 18412263964678129009
26918003 58 18409163303507102875
2871803 45 18113050528227099539
3286 77 18408321082022015092
4028521 119 9007057963349879879
42 15 18411985762798482515
5104073 3 18342171116699586072
5374978 207 18202846569093989233
76465 3 17677040244984739906
83771 10 18410574015738474649

> <PUBCHEM_SHAPE_MULTIPOLES>
285.22
9.47
1.71
0.93
4.58
0.43
0.15
-5.08
-2.27
-0.14
-0.37
0.63
0.03
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
580.464

> <PUBCHEM_SHAPE_VOLUME>
166.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$