70538941
  -OEChem-04202401433D

 33 33  0     1  0  0  0  0  0999 V2000
    3.8854   -0.8753   -1.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7962   -1.6692   -0.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6034    1.3134   -0.1712 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3090    0.4737    0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076    1.7507    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -0.0023    0.5648 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4146    2.5618   -0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614    0.6783    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3555   -0.7491    1.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221   -0.9298   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5927    0.5689   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034   -0.2029    1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662   -0.4217   -1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768   -1.1936    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082   -1.3030   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5044    0.7101   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961   -0.4056    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3593    1.0663    1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412    2.6168   -0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793    2.1085    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3587    0.8640    0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8719    3.1829   -1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672    2.2984   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6221    3.1733    0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724   -1.6390    2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4145   -0.1056    2.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3705   -1.0821    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4117    1.2478   -1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467   -0.1248    2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354   -0.5074   -2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665   -1.8788    1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5663   -2.0742   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8793   -1.4856   -2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 33  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70538941

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.66
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
33 0.5
5 0.14
6 0.06
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 7 hydrophobe
1 9 hydrophobe
3 1 2 10 anion
4 3 4 5 6 hydrophobe
6 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
043456BD00000001

> <PUBCHEM_MMFF94_ENERGY>
30.154

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.784

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18187088338369363332
10618630 7 18273497866295593897
11127187 94 17967812756454798283
11137873 295 18410575089548844479
11543360 7 15791736325248028451
11715629 250 11530485536234052649
12363563 72 18408318873981375362
12553582 1 18262244334683580121
12707595 3 18334296482724088472
13296908 3 18130504150015305012
13693222 15 16559026103923523433
14115302 16 16878215377275321305
14289901 80 16916777509166744392
14350558 41 18201997772061151445
15375358 24 18341033151918358729
17834072 14 18340473522001076445
18186145 218 17749656472697545109
19107657 162 18343579642196445987
19766037 51 18336564779654883263
20201158 50 18335133198446510411
20361792 2 18411420613568909957
20645477 70 18265608961040539037
20671657 53 18187076265269262673
20711985 344 18119810201166136392
20871999 31 18188216402918669821
21864079 5 12540958678291691535
23382010 3 16153717547813555360
23402539 116 18116163181969682918
23557571 272 18193543485880567328
23559900 14 17896017941295804216
25 1 10809620368493852328
27216 239 10159400016970978759
305870 269 9655577370701270828
3082319 5 15864070961829985323
449060 23 18411705352652012048
5262128 65 18335144214868994921
581208 293 17989197174993100114
7097593 13 14548742742405279756
7364860 26 18268713994372624128
81228 2 18122340177464107008
81539 233 17825389845549814420
9882013 296 13470397920439474093

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
7.2
1.97
1.42
0.55
1
-0.02
-3.71
0.92
-0.56
0.14
-0.53
-0.47
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
596.385

> <PUBCHEM_SHAPE_VOLUME>
174.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$