58802862
  -OEChem-04182409553D

 71 75  0     1  0  0  0  0  0999 V2000
   -5.9320   -3.6845   -0.1188 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4696   -0.2457    3.0929 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133    3.4066   -2.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809   -0.1486    0.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098    0.1800   -1.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4979   -0.9639   -0.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7045   -0.0985   -1.5886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111    2.6399   -1.1377 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040   -2.2482   -0.5465 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149   -1.6271   -0.9672 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669   -3.1489    0.4325 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696   -3.1322    0.6870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4047    1.1518   -1.3828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9862    2.1960   -2.4418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9298    0.9239   -1.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880    2.5313   -2.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3792   -0.0977   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5039    2.9785   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450   -0.6453   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7236    0.3080    0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494   -1.4462   -0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    3.0851    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485   -1.9511   -1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343    2.0567    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8644   -2.3894    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1382   -0.6351    1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879    4.2128    0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    2.1559    1.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2087   -1.9839    1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754    1.0566    2.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627    4.3123    2.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    3.2838    2.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1070   -2.2138   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081   -1.9141   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810   -0.0007    3.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9990   -0.9622   -1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3551   -0.7077   -1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049   -1.3609   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764   -2.5815    0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7457   -2.3048    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    0.0126   -1.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594    1.5397   -0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772    1.8356   -3.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615    1.8654   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2525    0.5945   -2.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714    1.7287   -3.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307    3.4635   -3.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612   -0.5882   -2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121    3.3586   -0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499    3.9329   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432    2.2210   -1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085    4.0144   -2.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6708    1.3555    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1870   -1.7767   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926   -1.9491   -2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9000   -2.7846   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1134    1.1764    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591    5.0211    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5316   -2.7180    2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155    0.5871    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1514    1.4692    3.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789    5.1903    2.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7134    3.3724    3.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831    0.4331    4.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476   -0.7961    3.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115   -0.4533    2.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615   -0.4264   -1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0068   -3.3237    1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4186   -2.8168    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7343    0.9774   -1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9877   -0.2998   -2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 14  1  0  0  0  0
  3 52  1  0  0  0  0
  4 19  2  0  0  0  0
  5 37  1  0  0  0  0
  5 41  1  0  0  0  0
  6 38  1  0  0  0  0
  6 41  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 48  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 49  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 33  2  0  0  0  0
 11 12  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 23  1  0  0  0  0
 20 26  1  0  0  0  0
 20 53  1  0  0  0  0
 21 25  2  0  0  0  0
 21 54  1  0  0  0  0
 22 24  1  0  0  0  0
 22 27  2  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 28  2  0  0  0  0
 24 57  1  0  0  0  0
 25 29  1  0  0  0  0
 26 29  2  0  0  0  0
 27 31  1  0  0  0  0
 27 58  1  0  0  0  0
 28 30  1  0  0  0  0
 28 32  1  0  0  0  0
 29 59  1  0  0  0  0
 30 35  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 32  2  0  0  0  0
 31 62  1  0  0  0  0
 32 63  1  0  0  0  0
 33 34  1  0  0  0  0
 34 36  2  0  0  0  0
 34 39  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
 36 37  1  0  0  0  0
 36 67  1  0  0  0  0
 37 38  2  0  0  0  0
 38 40  1  0  0  0  0
 39 40  2  0  0  0  0
 39 68  1  0  0  0  0
 40 69  1  0  0  0  0
 41 70  1  0  0  0  0
 41 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58802862

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
207
154
13
118
53
245
200
236
28
3
204
244
173
172
72
174
92
242
182
125
42
145
52
225
142
136
161
37
114
166
29
150
67
116
153
181
69
180
20
238
214
221
210
128
41
230
115
190
139
167
11
140
48
32
205
66
246
211
65
183
160
127
237
186
64
90
119
171
131
231
117
201
103
229
213
71
148
202
228
224
34
158
79
240
98
169
77
94
26
189
188
63
35
89
203
191
111
157
206
177
8
130
27
141
99
62
165
137
196
96
222
217
39
58
212
12
57
113
6
15
208
162
30
216
198
192
81
179
84
121
109
134
102
138
159
49
232
43
187
23
227
9
124
50
168
123
24
80
59
239
95
220
151
226
10
120
85
55
1
218
152
107
31
156
91
193
87
235
247
176
185
108
233
104
17
18
106
5
143
73
155
46
40
133
45
241
243
78
105
54
112
19
14
101
170
234
51
197
100
149
68
184
219
56
25
93
195
75
60
122
178
209
38
110
132
74
4
135
223
83
97
146
215
175
199
70
82
144
76
44
129
163
88
47
61
147
7
126
22
164
21
33
194
36
16
86

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 -0.19
10 -0.71
11 -0.42
12 -0.23
13 0.3
14 0.28
15 0.14
16 0.27
17 -0.14
18 0.41
19 0.57
2 -0.19
20 -0.15
21 -0.15
22 -0.14
23 0.32
24 -0.15
25 0.19
26 0.19
27 -0.15
28 -0.14
29 -0.15
3 -0.68
30 0.14
31 -0.15
32 -0.15
33 0.46
34 0.05
36 -0.15
37 0.08
38 0.08
39 -0.15
4 -0.57
40 -0.15
41 0.56
48 0.37
49 0.36
5 -0.36
52 0.4
53 0.15
54 0.15
57 0.15
58 0.15
59 0.15
6 -0.36
62 0.15
63 0.15
67 0.15
68 0.15
69 0.15
7 -0.73
8 -0.9
9 0.58

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 3 acceptor
1 3 donor
1 35 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 cation
1 8 donor
3 10 12 33 cation
5 5 6 37 38 41 rings
5 9 10 11 12 33 rings
6 17 20 21 25 26 29 rings
6 22 24 27 28 31 32 rings
6 34 36 37 38 39 40 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
2

> <PUBCHEM_CONFORMER_ID>
038142AE00000002

> <PUBCHEM_MMFF94_ENERGY>
80.4668

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.278

> <PUBCHEM_SHAPE_FINGERPRINT>
11170278 61 14187852377905533050
11646440 116 18343586218345316014
12422481 6 18338790217592373173
12788726 201 17985257483661542468
14017581 57 17559939090787871248
14040221 10 17131564855565040001
14363568 33 18411694413513188400
14849402 71 18270970166341100041
14950920 106 17988648536487913601
15669420 48 7997677676908307873
15781502 409 17314235638317527761
18608769 82 18335139816722419671
20764821 26 18053068802289358408
21779490 94 17916011541981180256
21987440 362 14259413902909198475
24771750 20 18125446569007099564
484989 97 18337389341100015774
5081480 168 17846206766006583600
5776283 40 18044949111077706044

> <PUBCHEM_SHAPE_MULTIPOLES>
775.85
17.42
5.18
2.75
2.79
3.56
-1.1
-12.65
-0.67
-0.77
-1.18
0.87
2.29
3.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1672.694

> <PUBCHEM_SHAPE_VOLUME>
427.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$