67646
  -OEChem-05082406333D

 49 48  0     0  0  0  0  0  0999 V2000
   -0.5876    1.3464   -1.8219 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466   -0.7182   -1.6856 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733   -1.9529    0.2533 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930   -0.7787    2.0692 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    1.1025    1.9109 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524    1.8193    1.6055 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    2.1047   -0.1191 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370    0.9140   -1.8237 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101   -0.7952    2.0554 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548   -2.7299    2.0516 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833    3.1426   -0.6559 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854    3.6362    1.1597 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548   -1.3132   -0.2373 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6983   -0.1689    1.4951 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5389   -0.9697   -0.5497 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750   -2.5738    0.7189 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    3.7397   -1.0752 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191    1.6641   -1.5691 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235    1.5442    1.2883 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2941   -0.5515    1.4307 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -2.6218   -1.6001 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6894   -3.2945   -1.7726 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725    2.9912    1.2977 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407    0.8979    0.8808 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2314    1.4458   -1.4601 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9263    0.9100   -0.1909 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8202   -0.6418   -1.2328 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131   -5.0620    0.3024 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785   -5.2912   -1.3276 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741   -4.3486    0.5438 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    1.0625   -1.4882 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741    1.6120    0.2814 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727    3.1600   -1.0840 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    0.2386    0.1126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616    0.4192   -0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318   -1.0074    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653    1.4260    0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5041    0.8424   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102   -1.6511    1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387    2.6562    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3239   -0.0625    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -2.0799    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634    2.5196   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7507    0.3779    0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -3.1104   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714    2.0976    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6910    0.5347   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895   -4.4664   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    1.9842   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 47  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 48  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 32 49  1  0  0  0  0
 33 49  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
 42 45  1  0  0  0  0
 43 46  1  0  0  0  0
 44 47  1  0  0  0  0
 45 48  1  0  0  0  0
 46 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67646

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
202
117
222
34
121
70
130
188
36
42
91
93
144
263
267
160
56
242
44
214
258
98
177
264
237
94
107
92
29
158
152
54
12
162
169
134
241
86
136
55
150
40
201
243
82
69
257
37
64
170
256
122
235
53
105
114
190
206
175
113
192
199
74
178
119
147
167
234
252
230
58
76
171
266
225
129
106
153
43
184
2
111
218
51
179
244
251
102
261
248
16
96
132
245
109
240
231
154
182
73
41
63
191
88
181
238
139
112
116
135
78
71
89
101
61
226
163
213
247
229
208
14
39
146
120
253
196
236
205
204
172
75
249
250
224
143
220
176
156
210
194
193
159
83
239
3
110
65
148
85
49
217
203
255
79
183
142
145
189
66
68
23
27
200
100
13
259
165
67
4
166
215
32
87
254
127
187
72
81
48
108
10
115
157
209
221
84
197
123
140
57
212
17
186
118
60
128
99
246
77
22
30
232
28
131
174
124
9
59
95
7
47
137
35
185
262
97
24
6
5
164
38
161
195
33
151
138
155
11
80
207
141
180
125
26
219
8
103
227
45
50
168
265
260
21
90
198
149
25
173
46
228
223
62
133
15
52
211
126
233
31
19
20
216
104

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
49
1 -0.34
10 -0.34
11 -0.34
12 -0.34
13 -0.34
14 -0.34
15 -0.34
16 -0.34
17 -0.34
18 -0.34
19 -0.34
2 -0.34
20 -0.34
21 -0.34
22 -0.34
23 -0.34
24 -0.34
25 -0.34
26 -0.34
27 -0.34
28 -0.34
29 -0.34
3 -0.34
30 -0.34
31 -0.34
32 -0.34
33 -0.34
34 -0.81
35 0.95
36 0.95
37 0.95
38 0.68
39 0.68
4 -0.34
40 0.68
41 0.68
42 0.68
43 0.68
44 0.68
45 0.68
46 0.68
47 1.02
48 1.02
49 1.02
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 34 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
49

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001083E00000001

> <PUBCHEM_MMFF94_ENERGY>
49.34

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
11007060 377 17911802693074424960
11181472 205 18341329982633001397
11421498 54 18130794447076843281
11488393 25 18263082132579563586
11513181 2 18199467675926441317
11621639 254 15807245246534610644
11763715 3 17402640461815676103
12058002 1 17460626699431016061
12156800 1 17099496653890041726
12160290 23 17396677153196010075
12422481 6 18118374359597931624
12597179 24 18261679267337915315
12788726 201 16748747616917276555
133893 2 18267040374376234361
1361 2 18411700997518315542
13690498 29 16830959226487110287
13692114 37 18051401057735227083
140371 6 18194964045759838314
14068700 675 18056483842429456854
14659021 117 16463882820426616866
14790565 3 18265898145009480853
15484559 13 18343300379376274334
15664445 248 18193277390543472526
15876981 60 17328610327317826534
16728300 4 17534592977826142114
1813 80 18054789477530419959
19319366 153 18272085019650092559
20775438 99 17398349102381732956
21927370 108 17761227517608310474
22223350 30 18054492863221006274
23559900 14 18267294327698409907
27425 322 17344323786839043704
3298306 158 18335703896310008500
3383291 50 18412547596820601238
3411729 13 18333730213035500693
35225 105 17618248511822345436
38695281 34 18339080496603116214
4017518 198 18271253811421202558
4058900 60 18337685177571495592
4093350 32 18410855426654776745
4144715 1 18261963938973249625
46194498 28 18262510391518949919
513532 50 17489863851773962848
5265222 85 17972331865194024140
59755656 215 18260830405659243189
6287921 2 18341608170608627579
6669772 16 18412830205177873278
6679774 75 18187910808223790410
70251023 43 18051981324574760195

> <PUBCHEM_SHAPE_MULTIPOLES>
763.38
9.85
5.59
1.72
12.53
6.29
0.15
-6.07
-1.62
-7.19
-0.94
0.04
0.15
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1689.382

> <PUBCHEM_SHAPE_VOLUME>
397.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$