70458431
  -OEChem-04252402173D

 77 79  0     1  0  0  0  0  0999 V2000
   -4.8629    2.2238    1.3567 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473    2.6983   -2.4544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1172    3.3670    2.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8310    1.8542    0.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534   -0.6524   -2.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322   -0.8640    0.3589 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944   -2.8657    0.3554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    0.4204   -0.7445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737   -1.5389   -1.7605 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256    0.0286    0.9548 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3920   -0.5612    0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686   -2.2662    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251    1.4960    0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1310   -0.3590    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345   -1.4511    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676   -3.2125   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3231    1.9318   -0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2281    0.6894    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756    3.4151   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930   -3.8488    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6127    0.2336    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640    3.8092   -0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579    1.3127    0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858   -3.8576    1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -4.8205   -0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769    3.0876   -1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698   -4.8381    0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -5.8008   -0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419    2.8648   -0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609   -5.8096   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096    1.7515   -0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    3.7701    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    1.5434   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159    2.4489    0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5482    3.5623    0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6139    0.8172    2.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734   -0.5799   -1.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328   -0.1035    2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657    0.4534    0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522   -0.6833    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935   -2.4576    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404   -2.5526    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    1.7523    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0476    2.1332    1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0994   -0.5770   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4675   -1.2727    0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439   -1.2058   -0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6349   -1.2371    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151   -4.2358    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758   -3.1490   -1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182    1.3138   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    1.7566   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2687    0.9325    1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909    1.6189    0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    4.0286   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004    3.6595   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9025   -0.6761    0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5863   -0.0139   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4475    3.6224    0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    4.8840   -0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    1.5628    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6415    0.9671    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4138    2.2254   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4823   -3.1151    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417   -4.8375   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197   -4.8461    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860   -6.5552   -1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0272   -6.5727   -0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857    1.0850   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417    4.6532    0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854    4.2861    1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5029    0.3136   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5394    0.6505    2.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3799   -0.0700    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039    1.0412    3.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1882   -2.3300   -2.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1162   -1.4842   -1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 34  1  0  0  0  0
  1 36  1  0  0  0  0
  2 26  2  0  0  0  0
  5 37  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  8 33  1  0  0  0  0
  8 37  1  0  0  0  0
  8 72  1  0  0  0  0
  9 37  1  0  0  0  0
  9 76  1  0  0  0  0
  9 77  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 17  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 18  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 19  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 21  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 22  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 26  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 27  1  0  0  0  0
 24 64  1  0  0  0  0
 25 28  2  0  0  0  0
 25 65  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 66  1  0  0  0  0
 28 30  1  0  0  0  0
 28 67  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 68  1  0  0  0  0
 31 33  1  0  0  0  0
 31 69  1  0  0  0  0
 32 35  2  0  0  0  0
 32 70  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 71  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70458431

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
184
29
204
115
190
227
232
185
235
108
63
213
183
176
171
77
151
141
261
224
120
254
123
9
152
2
46
19
248
105
215
109
207
89
122
101
203
163
191
255
200
175
239
223
205
139
241
50
38
26
244
85
262
88
206
49
194
35
236
107
54
209
36
98
118
245
25
104
182
125
159
260
231
133
24
138
75
10
47
136
3
131
188
83
45
32
71
79
69
102
97
12
22
121
100
119
145
103
99
18
229
56
39
170
220
13
150
34
48
212
155
127
84
251
64
199
42
216
91
5
57
193
167
140
96
21
93
173
238
76
142
259
219
180
233
211
128
257
144
112
74
198
181
161
117
149
129
178
110
28
44
55
37
234
11
132
172
51
92
4
243
43
59
169
134
15
256
228
70
23
6
189
124
225
179
41
30
230
208
218
177
222
90
160
246
196
94
67
16
113
116
17
192
7
68
40
217
247
31
242
130
143
165
158
214
60
72
221
201
250
87
27
186
162
258
82
164
52
53
168
137
195
187
8
14
73
154
114
95
197
210
146
174
65
80
20
58
66
240
62
78
148
33
61
249
106
237
202
156
252
157
253
126
166
135
86
111
153
226
147
81

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 1.2
10 0.27
11 0.27
12 0.27
15 0.37
16 0.37
2 -0.57
20 0.1
22 0.06
24 -0.15
25 -0.15
26 0.42
27 -0.15
28 -0.15
29 0.09
3 -0.65
30 -0.15
31 -0.15
32 -0.15
33 0.12
34 -0.01
35 -0.15
36 0.11
37 0.69
4 -0.65
5 -0.57
6 -0.81
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.84
70 0.15
71 0.15
72 0.37
76 0.37
77 0.37
8 -0.55
9 -0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 cation
1 8 donor
1 9 donor
4 13 17 19 22 hydrophobe
6 20 24 25 27 28 30 rings
6 29 31 32 33 34 35 rings
6 6 7 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
6

> <PUBCHEM_CONFORMER_ID>
04331C3F00000001

> <PUBCHEM_MMFF94_ENERGY>
95.8731

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.039

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 18342738520449560663
10675989 125 16680641195360375081
11331351 85 17980475990991945486
12786520 15 16543308298005990923
13347071 3 18268708484277587186
1361 2 18337392622206857041
14363568 33 17548985455208991567
150020 26 16757463445875519427
15264996 142 18188222003740978666
15297060 5 18273495662913990266
15927050 60 18048334511105097260
161222 619 18189356601457410907
19319366 153 18127968607777641307
20764821 26 18190474945820278115
21133410 38 18128251195351308917
21344244 78 17544453707188584802
22223350 30 18269547407650103784
4461854 278 18338251365935468464
463206 1 18265604575536447861
6287921 2 18267022756409777701
6700243 42 17695946532398443734

> <PUBCHEM_SHAPE_MULTIPOLES>
721.89
13.21
8.69
1.71
24.11
11.94
0.23
-8.35
-4.93
-8.57
0.51
-2.14
-0.81
-2.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1480.394

> <PUBCHEM_SHAPE_VOLUME>
416.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$