1317
  -OEChem-10091910323D

 36 35  0     0  0  0  0  0  0999 V2000
   -6.9467    0.3533   -0.0138 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9332   -0.2716   -0.0769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317   -0.4604    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478    0.3825    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9102    0.3801   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280   -0.4568    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.4640   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1721    0.4355    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4696    0.3783   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4863   -0.3510    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7434   -0.4697   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7238    0.5437   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157   -1.1443   -0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467   -1.0837    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6365    1.0550    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6522    1.0184   -0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925    1.0114   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292    1.0565    0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292   -1.1022    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537   -1.1121   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843   -1.1319    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1937   -1.1037   -0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367    1.1139   -0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1593    1.0644    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4647    1.0101    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4695    1.0548   -0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412   -0.9973    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4745   -1.0143   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7585   -1.1352    0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7532   -1.1005   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7561    1.2047    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875    1.1732   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7679   -0.2482    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9637    0.9281    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7507    0.3369   -0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9898   -0.8403    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2 12  1  0  0  0  0
  2 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  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  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1317

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.99
11 0.27
12 0.27
2 -0.99
33 0.36
34 0.36
35 0.36
36 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 2 cation
1 2 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000052500000001

> <PUBCHEM_MMFF94_ENERGY>
-8.2663

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 18334576846179845691
13533116 47 16878212087879109848
14123238 8 18410292510180021739
1420 363 18408046212219585626
14251764 46 17632577149866115310
17834076 25 18410292514474989026
187816 3 15698001842420665043
20281389 69 18259982673994650804
20621476 8 18335422326965135381
20645477 70 18200596882536589190
20767249 213 16443067209580015852
23402539 116 18343578564170191455
23521765 1 18341894095129018370
33684 2 18410854356332194211
42788 4 18410855464723880904
4463277 17 18410573989689420801
8209 1 18410855464428410357

> <PUBCHEM_SHAPE_MULTIPOLES>
236.99
18.6
0.78
0.6
0.24
0
0
-0.48
-0.41
0
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
416.968

> <PUBCHEM_SHAPE_VOLUME>
153.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$