439234
  -OEChem-06042102403D

 58 60  0     1  0  0  0  0  0999 V2000
    6.0238    1.9487   -2.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7503   -2.4974   -0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0825    0.0426    2.8930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1521    1.2208    2.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0523    3.9591   -1.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5373    2.3156   -2.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241   -0.5607   -1.2624 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.9124   -1.0939    1.4472 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986   -2.2143   -0.5774 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545    0.9921    1.8190 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6740    2.4534    0.0875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4408   -0.5136    0.6419 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2176    2.9061    2.3295 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505   -1.6397   -0.7386 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5140   -2.1846    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221   -1.1126   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4394    0.3311   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678    0.0818    0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632   -0.4405   -2.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    1.6311   -0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229   -2.0728   -0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6481    2.1334    1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372   -0.8033   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985   -3.2002   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8396   -0.2385    0.8794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5400   -1.7883   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4908    0.5681   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186   -0.6609   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799   -3.0579   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9803   -1.6398   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9319    1.9793   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9516    0.4183    2.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6156    2.7376   -1.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9502   -2.4760   -1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908   -2.8271    1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001   -2.7967    0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838   -0.4473   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317   -0.5250    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795   -1.2560    2.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672    0.4159   -3.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8939   -0.3320   -3.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563   -1.3286   -3.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   -3.1583   -0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    0.7644    2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2645    0.1008   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751   -4.1955   -0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3464   -1.2099    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4044    0.0048   -1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5660    0.6528   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144    0.3476   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6020   -3.9492   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752    0.1387    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6888    3.7754    2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1841    2.6339    3.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0488    2.5726    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8659    1.9155   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1631    0.4821    3.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4809    4.4469   -2.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 30  2  0  0  0  0
  3 32  1  0  0  0  0
  3 57  1  0  0  0  0
  4 32  2  0  0  0  0
  5 33  1  0  0  0  0
  5 58  1  0  0  0  0
  6 33  2  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 39  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
  9 43  1  0  0  0  0
 10 18  1  0  0  0  0
 10 22  1  0  0  0  0
 10 44  1  0  0  0  0
 11 20  1  0  0  0  0
 11 22  2  0  0  0  0
 12 25  1  0  0  0  0
 12 30  1  0  0  0  0
 12 52  1  0  0  0  0
 13 22  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 28  1  0  0  0  0
 23 45  1  0  0  0  0
 24 29  2  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 32  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 31 33  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439234

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
244
74
238
36
91
174
220
187
59
100
50
20
90
120
205
159
192
89
232
211
138
190
183
25
102
54
239
201
170
193
178
221
233
210
216
33
149
218
98
116
43
115
113
85
123
35
203
143
103
39
212
51
196
58
106
161
31
84
140
169
40
122
198
209
236
34
68
228
129
5
109
225
17
185
30
127
71
181
78
199
134
48
145
146
53
243
108
7
97
130
226
230
79
155
87
195
57
88
184
191
6
19
118
42
82
160
171
126
227
12
49
177
164
153
15
213
56
22
75
52
94
86
93
217
10
139
80
77
96
237
231
229
28
240
62
135
55
46
148
2
37
73
207
173
41
8
114
219
70
168
13
125
95
224
111
234
105
172
101
83
162
119
150
235
107
16
132
188
64
133
124
241
156
152
32
175
215
147
245
27
69
222
38
60
128
179
112
45
63
214
136
202
26
3
76
9
92
166
176
23
197
67
157
110
21
137
142
72
4
44
189
104
11
242
204
65
154
223
18
66
131
180
81
182
61
141
165
186
47
167
163
14
158
29
206
99
121
194
24
144
208
200
117
151

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.57
10 -0.55
11 -0.66
12 -0.73
13 -0.85
14 0.37
15 0.37
16 0.37
17 0.11
18 0.2
19 0.37
2 -0.57
20 0.77
21 0.1
22 0.55
23 -0.15
24 -0.15
25 0.36
26 0.09
28 -0.15
29 -0.15
3 -0.65
30 0.54
31 0.06
32 0.66
33 0.66
39 0.4
4 -0.57
43 0.4
44 0.4
45 0.15
46 0.15
5 -0.65
50 0.15
51 0.15
52 0.37
53 0.4
54 0.4
57 0.5
58 0.5
6 -0.57
7 -0.84
8 -0.87
9 -0.87

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 1 acceptor
1 10 donor
1 11 donor
1 12 donor
1 13 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 8 cation
1 8 donor
1 9 cation
1 9 donor
3 3 4 32 anion
3 5 6 33 anion
6 10 11 17 18 20 22 rings
6 21 23 24 26 28 29 rings
6 7 8 14 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
27

> <PUBCHEM_CONFORMER_ID>
0006B3C200000001

> <PUBCHEM_MMFF94_ENERGY>
102.0469

> <PUBCHEM_FEATURE_SELFOVERLAP>
101.808

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18186812378806108379
10280341 67 17914879058854993024
10554248 39 17774437170610806174
11007060 377 18335422387744186739
11991303 11 14189570858270502413
12422481 6 17749679493495457471
12661589 4 9583514331129809684
12975358 362 18337969908619603289
13782708 43 11891336469341481103
14211702 104 8646771092629449342
14512766 119 18272655670965568751
14598715 104 18408879633839410557
15183329 4 18411141367706456821
15326921 28 15142064476257887135
15400415 2 18343306989442271206
15684393 108 11311758610189270801
16067689 134 17201666379425249369
16993089 31 10375576115454032393
17686467 74 18339081610134380467
20058555 10 18413671292528025769
21033648 29 18114751405034970351
21585482 111 18410568514134067896
21585482 310 8574430958452696840
21647283 7 18040715835741658601
21814621 53 17604435081118407627
23569943 247 12324232872057899073
2748736 6 18272650117266555403
312425 54 14996577174420710131
328310 630 18130790049320124491
3504750 166 12757138092083386775
3663271 9 16009043786540471543
3862424 121 11527369576405888213
3918712 181 18272644641072873401
4169191 19 18202844370287167545
44249763 50 18130216163852577238
5104073 3 15864076502359195030
59682541 52 15338572552600711846
6289498 60 18337383950668789776
6712543 237 15357696384048899587
6898599 12 17560800003986637302
999808 66 8574426552417228177

> <PUBCHEM_SHAPE_MULTIPOLES>
609.04
25.73
3.92
2.33
4.64
1.16
-0.58
24.51
-3.5
1.53
1.15
1.11
1.84
3.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
1288.114

> <PUBCHEM_SHAPE_VOLUME>
335.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
