7020094
  -OEChem-06042102473D

 33 33  0     1  0  0  0  0  0999 V2000
    0.3441    0.5038    1.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110   -2.2020   -0.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -3.2121    0.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7918    0.8117   -1.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713    1.3380    0.8094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147    0.2005   -0.2647 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223    3.0919   -0.2085 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048    0.2555    0.7043 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8017   -1.3537   -0.8128 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960    1.8072   -0.4023 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2581    1.9092    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555   -0.8133    0.3251 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0334    0.7830    0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125    0.6120   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618   -0.7832   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2461   -2.1964    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851   -0.3607   -1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9422    0.5600   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4603   -0.9514    0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492    1.5400   -1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742    2.6881   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.2074    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069   -0.6172    1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589    0.4410   -1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9034   -1.5416    0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977   -1.0129   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1408    3.3539    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591    3.0124   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3534    0.7659    1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997   -0.4283   -1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672   -1.4802    0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2663   -3.1033   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2374    1.6801   -1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  1  0  0  0  0
  2 32  1  0  0  0  0
  3 16  2  0  0  0  0
  4 18  1  0  0  0  0
  4 33  1  0  0  0  0
  5 18  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 29  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7020094

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
75
160
159
152
156
111
125
192
5
64
71
48
194
80
21
101
29
73
67
40
91
163
116
97
68
102
172
82
121
33
34
92
57
77
112
179
115
186
133
117
162
161
177
45
106
18
104
23
191
126
61
188
180
118
54
3
6
119
132
134
196
14
42
176
47
143
193
52
182
190
113
35
87
51
65
150
36
170
74
69
63
155
131
13
166
93
81
32
145
12
103
109
79
108
49
122
10
141
169
189
164
153
25
95
158
142
139
53
98
22
171
181
105
148
83
9
43
187
114
27
140
197
70
183
15
99
147
72
124
120
41
89
198
39
60
185
88
8
136
17
37
94
110
58
128
84
184
85
149
78
100
19
127
167
30
137
157
46
165
174
11
62
129
138
107
20
44
66
7
38
135
76
175
168
154
144
50
123
178
130
195
26
24
2
59
55
28
4
146
86
96
151
173
31
90
56

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.33
11 0.18
12 0.36
13 0.57
14 -0.33
15 0.06
16 0.66
17 0.08
18 0.66
19 0.04
2 -0.65
24 0.37
27 0.36
28 0.36
29 0.27
3 -0.57
30 0.15
31 0.15
32 0.5
33 0.5
4 -0.65
5 -0.57
6 -0.73
7 -0.99
8 0.03
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
1 8 donor
3 2 3 16 anion
3 4 5 18 anion
3 8 9 19 cation
5 8 9 14 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
4

> <PUBCHEM_CONFORMER_ID>
006B1E3E00000001

> <PUBCHEM_MMFF94_ENERGY>
22.4974

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.09

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18060414725141968863
10366900 7 17203331126471579840
10922523 26 18265898144982437865
116883 192 18411421670400195580
12553582 1 18267888158456003492
12592029 89 18260835860647374747
12670545 2 18260542286731895114
12788726 201 18271814462865863856
13544592 145 18342179938498945326
14115302 16 18187654604438262694
14178342 30 17979904240307305768
14251751 93 18338507552640871965
15099037 51 18407758127451580965
15375358 24 18130785689817406274
15442244 35 18338518650287757721
16752209 62 18262233296760417656
17093844 170 18340201882631342476
17834072 14 18059857272551156504
17834072 8 18408322163973803461
18186145 218 18411420596494379877
20645477 70 18342460369724724212
21521239 73 18201139028364358591
23402539 116 18342167830648768316
23419403 2 17416096461479115704
23558518 356 17827637272875379883
23559900 14 18271525386097466296
3084891 72 18410571743458214435
3084891 8 18120369861332455429
34934 24 18337104670372068800
57005193 9 18343579638334294166
59755656 215 18335979754276500933
6138700 20 18267304235871905470
74978 22 18264489662192708937
81228 2 18127430976704162224
9709674 26 18269838781835087662
9882013 296 12175625074758491090

> <PUBCHEM_SHAPE_MULTIPOLES>
341.74
8.21
2.79
0.96
0.57
0.5
0.06
0.31
-0.96
0.62
0.07
-0.01
-0.01
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
701.269

> <PUBCHEM_SHAPE_VOLUME>
196.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
