66878742
  -OEChem-05062403403D

 33 34  0     0  0  0  0  0  0999 V2000
    2.0839    2.3166    0.9243 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8642   -1.8198    1.0336 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617    0.0726    0.2032 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    0.5646   -0.6823 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5705    2.6266    0.2807 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947   -3.6142   -0.3705 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5270   -1.2096   -0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144    1.5598   -1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491    0.8366    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472   -2.3419    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003    1.5997   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360    0.6633   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4866    0.4629    1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506   -0.7172   -0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769    1.2048    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9059   -1.5562   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0324    0.3659    0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9470   -1.0146    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5882   -1.3901   -0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282   -1.1587   -1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155    1.2329   -2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4097    2.5798   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -2.1637    0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597   -2.4004    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734   -0.2997    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1516    0.5783    2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9412    1.3963    0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459   -1.1525   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547    2.2782    0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909   -3.5821   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6584   -4.3529    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398   -2.6310   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8426    0.7870    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66878742

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 0.18
10 0.27
11 0.34
12 -0.14
13 0.37
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.19
2 -0.19
28 0.15
29 0.15
3 -0.82
30 0.36
31 0.36
32 0.15
33 0.15
4 -0.57
5 -0.51
6 -0.99
7 0.37
8 0.32
9 0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 6 cation
1 6 donor
3 3 4 9 cation
3 4 5 11 cation
5 1 4 5 9 11 rings
6 12 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
03FC7D1600000001

> <PUBCHEM_MMFF94_ENERGY>
33.8371

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.686

> <PUBCHEM_SHAPE_FINGERPRINT>
114674 6 18334012821620256138
117890 22 18410296899726678415
12006461 19 18333735736389719633
12251169 10 18201718504671452285
12506688 2 18339920412070781964
12553582 1 18411693301237458734
12596602 18 17060059301762428899
12892183 10 18201721760267225185
13533116 47 18342458201230709939
13583140 156 17988070192844773857
13911882 115 18410016542037563834
14251705 54 18337951186666645278
14251731 5 18337394825061336550
14252887 29 18413387635934502736
14790565 3 18195809794231305132
14866123 147 17188976718022815795
15375462 189 18342172280487996916
15422964 175 18409722933440631764
17804303 29 18411428314745926261
17834074 16 18409446981448582484
1813 80 17313111838755279141
18186145 218 10737287892396515908
20281475 54 18335144167656016348
20291156 8 18337391526505009902
20645477 56 10951775200874060421
20645477 70 18190723414300347573
21065199 12 18341330080388198505
21279426 13 18119801410064277893
21673915 165 18339919432433636286
221490 88 18266737983668602782
2255824 54 18191309488305495004
23466295 7 17690855458137776134
23559900 14 18408034117850695284
3737641 26 18270408179072678798
7097593 13 18200876291781365933

> <PUBCHEM_SHAPE_MULTIPOLES>
347.08
9.06
3.13
1.04
2.22
1.63
-0.01
4.73
2.94
-2.45
0.11
0.18
-0.17
1.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
710.447

> <PUBCHEM_SHAPE_VOLUME>
204.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$