9085
  -OEChem-06042102333D

 29 28  0     1  0  0  0  0  0999 V2000
    3.7229    0.9215    1.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092   -1.2784    1.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408   -1.4923   -1.2640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206   -0.0523   -0.3258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2139   -1.6320   -0.2289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4637    0.2332    1.0572 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3972    0.5164   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022    0.8588   -0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908    1.5536   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8319   -0.1623   -0.7995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0069    1.2379    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2548   -0.2722    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6631   -0.4320    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524   -0.4770   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741    0.4794    0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425    1.8492   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4941    0.9475   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477    2.5462   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598    1.5990   -1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110    0.1513   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431    1.2195    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206    2.0379   -0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2445   -2.1184   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626   -1.4441   -2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    0.8721    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7403   -2.2376   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1060   -1.9472    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3451   -0.1633    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2077    1.1334    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 25  1  0  0  0  0
  2 12  2  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  2  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 13  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9085

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
183
119
118
47
7
184
137
162
6
189
26
145
51
193
44
211
175
21
152
156
4
187
196
126
10
214
159
176
166
205
110
134
18
102
147
112
167
213
113
61
170
85
191
8
146
114
157
14
16
74
168
89
144
72
188
19
153
75
87
24
58
65
207
69
127
201
35
28
56
148
43
158
163
192
174
57
39
52
164
206
104
120
155
138
59
31
42
139
216
177
95
64
133
107
186
212
194
20
83
197
161
150
171
117
79
3
63
99
198
165
108
140
215
128
182
208
25
106
82
37
71
48
149
116
93
169
76
129
55
132
125
199
29
45
80
121
172
179
15
23
218
142
136
209
49
160
202
178
17
30
130
190
50
92
122
173
73
111
78
41
124
62
32
154
94
67
68
38
81
33
66
53
210
195
135
217
203
5
70
2
90
97
27
151
91
200
96
84
100
101
180
36
115
185
9
40
86
131
13
34
88
143
12
11
204
109
105
141
77
98
103
60
22
181
46
54
123

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.33
11 0.25
12 0.66
13 0.55
2 -0.57
23 0.36
24 0.36
25 0.5
26 0.4
27 0.4
28 0.4
29 0.4
3 -0.99
4 -0.7
5 -0.85
6 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 5 donor
1 6 donor
3 1 2 12 anion
4 4 5 6 13 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000237D00000001

> <PUBCHEM_MMFF94_ENERGY>
17.435

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.71

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 11527946763838005973
11543360 7 13335032645913297009
11987891 27 17821726143529128157
13705890 14 15574720217684124348
14123260 362 10303812094792772783
1420 369 18113336388370707419
14252887 29 18412833481757520914
15239191 94 18113903762382776507
17041 50 11458430115602615862
177051 138 18187080624834738536
18186145 218 12396300352804028349
19107657 162 18342740693486760191
19107657 9 10663824078805224463
20281407 28 18342465832965562965
20645477 70 15357702968012243848
20671657 53 15647049356687012564
20742870 56 12757142468459401896
212847 35 10159710074649004679
21501925 9 18261107495542812444
22485316 2 18333729130782746509
22646028 28 17822291249582544930
22959321 94 18408886248035973959
23380061 81 13183029509716865820
23402655 69 12179838403152793391
251288 83 18411976996775668560
4990 188 12035443943550363937
93112 12 12468647122510457384
9882013 296 17988637531927197792

> <PUBCHEM_SHAPE_MULTIPOLES>
235.87
8.84
1.51
1.16
5.58
0.12
0.07
3.2
2.28
0.2
-0.15
-0.96
0.17
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
445.575

> <PUBCHEM_SHAPE_VOLUME>
143.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
