439184
  -OEChem-06042102403D

 25 24  0     1  0  0  0  0  0999 V2000
   -3.0316   -0.5040    0.0376 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689    0.2246   -0.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    2.3464   -1.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6626    1.8516    1.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535   -0.5973    1.3940 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690   -2.3009   -0.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1885    0.2641    1.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232   -1.9414    0.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2745   -0.5639   -0.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879    1.0402   -0.7746 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8357    1.1519   -0.0535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5539    0.3189    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576   -0.2111    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971   -1.0791   -0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5985    0.5356   -1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    1.7348   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165   -0.6881    0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559    0.8810    0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876   -1.3143   -1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044   -0.5552   -1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784    2.2349   -1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461    2.0093    1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217   -2.0951   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9411    0.0326    2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0257   -2.6218    0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439184

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
135
8
114
7
148
52
173
18
131
147
151
58
149
9
75
160
95
184
157
170
62
37
169
118
143
101
153
2
126
142
25
74
141
67
99
181
196
124
48
65
119
136
180
40
91
81
26
156
13
72
144
17
138
3
174
80
108
185
122
88
120
167
6
5
158
159
38
39
60
10
47
44
84
20
172
150
53
23
66
54
164
29
19
137
32
24
64
162
92
59
34
192
93
14
22
176
177
129
105
82
168
191
112
28
33
183
161
85
43
90
139
155
35
106
100
96
55
187
89
98
128
77
83
145
186
195
86
50
41
49
190
51
31
56
179
11
12
146
110
171
21
163
102
78
79
175
123
104
113
42
73
193
178
4
189
16
94
130
107
70
125
15
117
63
30
182
154
27
109
121
134
61
140
36
194
69
127
188
133
103
46
45
152
71
57
111
97
165
76
166
116
132
68
87
115

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 1.51
10 0.28
11 0.34
12 0.28
13 0.45
14 0.34
2 -0.55
21 0.4
22 0.4
23 0.4
24 0.5
25 0.5
3 -0.68
4 -0.68
5 -0.57
6 -0.68
7 -0.77
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 7 8 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0006B39000000001

> <PUBCHEM_MMFF94_ENERGY>
-18.1482

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.884

> <PUBCHEM_SHAPE_FINGERPRINT>
10751810 167 16443063881244131693
12006461 19 18201444627539484422
12932764 1 17748826349602073411
13296908 3 17822008757004494705
13533116 47 18202003261546573803
13571099 22 18408602595626843485
14252887 29 18408887360295262848
15501101 241 18341612633322410140
19766037 51 17458637700128095953
20279233 1 17604422011400803009
20281407 28 18409451345341090164
20339313 130 18187941593805133269
20645477 70 18334287712648939495
20711985 344 17897725357919841396
20871998 22 18410289182002484028
21524375 3 16526393968816866925
230 275 11959739265132148944
23557571 272 17458894964738520340
3248919 1 18272373126362159179
449060 23 18336551525364741114
6333272 397 12103557623781194295
7364860 26 18192719070564855060
74978 22 18187932845394263357
81228 2 17968933068135098005
94968 8 18333454244127748750

> <PUBCHEM_SHAPE_MULTIPOLES>
245.01
6.49
2.03
1.18
4.22
0
-0.24
-3.55
-0.13
-1.26
0.28
-0.08
0.17
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
456.972

> <PUBCHEM_SHAPE_VOLUME>
153.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
