65277079
  -OEChem-05062403583D

 34 35  0     1  0  0  0  0  0999 V2000
    2.3582    1.0146   -1.8180 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199    1.4448   -0.5321 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902   -0.1875    0.2762 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4195   -0.1321   -1.2185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888    1.2528    0.4918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8825    2.4996    0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874    0.0017    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861    3.7635    0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922   -0.7757    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176   -0.3726   -1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    0.7375   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0271   -1.9274    0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525   -1.5242   -1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8340   -0.6377   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573   -2.3016   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139   -1.6900    0.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1491   -1.1659    1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4823    1.1200    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6277    2.3510    1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421    2.6517   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1895    2.1013   -1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4960    3.6458    1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675    4.6082    1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085    4.0231    0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209   -0.4937    2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6578    0.2204   -1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207   -2.5324    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9362   -1.8133   -2.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8306   -3.1976   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7908   -2.4741    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917   -2.1719    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9006   -0.3991    1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365   -1.9834    2.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932   -0.7225    2.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  2  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 26  1  0  0  0  0
 12 15  2  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65277079

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 0.18
10 -0.15
11 0.46
12 -0.15
13 -0.15
14 0.34
15 -0.15
16 0.18
2 -0.85
21 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
4 -0.51
5 0.51
7 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 17 hydrophobe
1 2 donor
1 8 hydrophobe
3 2 3 11 cation
3 3 4 14 cation
5 1 3 4 11 14 rings
6 7 9 10 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03E40C9700000001

> <PUBCHEM_MMFF94_ENERGY>
26.4173

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.752

> <PUBCHEM_SHAPE_FINGERPRINT>
11137873 295 16515684390643815746
11357001 24 18339648832646084489
11578080 2 18188188979722063276
12363563 72 18342166825705685063
12500047 106 17912363117997935240
12553582 1 18270127927655154407
12788726 201 18338531763197394121
12824470 246 18040721397872207531
13083527 12 17842530089080367008
13583140 156 17201898381301033530
13931106 250 18129928001906873991
14178342 30 18265891346503233490
14289901 80 18201707432788887370
14787075 74 17977674439453552988
15099037 8 18260269633543968848
15375462 189 18192164891087249451
15842332 3 18042422261130590356
15906896 17 18267596701922802681
20361792 2 18129386071597245663
20671657 53 17385994083672912726
20832881 197 18262796389175896747
21452121 199 18266450078439937528
21524375 3 17763748693834412305
21731228 192 17693105067291144617
21731516 1 18270688674274216767
23184049 29 18413386544712453984
23419403 2 16531086465284460929
23500284 5 18335430075075600851
23526113 38 18047722040341386845
23532345 11 18268701719629788346
23557571 272 17917712353710159856
23598288 3 18264791903346975173
23598291 2 17970085352362915996
23598294 1 18199775615959002789
23728640 28 18195526987254829923
3086196 2 18341598292373504104
5161694 15 13767922374002551778
603831 33 18263660591928818692
6049 1 17131840824477878100
6992083 37 17970353602993209164
7615 1 18114468877205742276
81228 2 18201727202180855609
85463 6 18342164579495850390
90316 7 18272661142579511961

> <PUBCHEM_SHAPE_MULTIPOLES>
338.76
6.8
3.16
1.65
4.95
2.81
-0.13
-5.21
0.95
-2.45
1.1
0.86
-0.18
-1.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
688.636

> <PUBCHEM_SHAPE_VOLUME>
199.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$