65403
  -OEChem-05112415483D

 31 30  0     0  0  0  0  0  0999 V2000
    2.4969   -1.3192   -0.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8403    0.3748   -0.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991    0.3235    0.6374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8292   -1.7478    0.1467 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221    1.5193    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083    2.0029   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954    0.7287   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261    0.8994   -1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415    0.2673    0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563   -0.0457   -0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -0.4665    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321   -2.3768   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9824   -0.1600   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779    0.9067    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0096    2.3953    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575    2.6964   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420    2.5849    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681    1.3484   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898   -0.1527   -0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726    1.3514   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330    0.3480   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899   -0.3999    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624    1.1213    1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2418   -0.4672    1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645   -2.0833   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4311   -2.1239   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832   -3.2658   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570   -2.5981    1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6468    0.6725   -1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5212   -0.8550   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6739   -0.6466   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  2  0  0  0  0
  3 24  1  0  0  0  0
  4 11  2  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65403

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
10 0.54
11 0.54
12 0.28
13 0.28
2 -0.43
24 0.4
25 0.4
3 -0.85
4 -0.85
8 0.06
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 donor
1 4 donor
5 5 6 7 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0000FF7B0000000B

> <PUBCHEM_MMFF94_ENERGY>
22.354

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11615757 297 11025794289011132181
116883 192 18041276565292524692
12815109 37 18410007754043722672
13549 16 18261107466005464469
13897977 13 9367345929708698099
14251717 144 18410292514480510646
14252887 29 17274553095608889708
14350558 41 18409735058117276068
17834072 14 18339918234111036140
17834072 32 9942076059369164602
1798214 20 18342174462188913063
18186145 218 17095527300959858425
20201158 50 18334300876718277474
20279233 1 18410856598405460089
20369508 70 17988356065894077121
20645477 70 18261113001695796739
20671657 53 18272089387895894889
20742870 56 18261110781224338309
21501925 9 18273495688800234304
22485316 2 18342174483579333897
22959321 28 8574440802807440987
251288 83 16774075198133691040
4990 188 17676204689156630153
57005193 9 18412539929327804514
57483677 85 9727632821724143045
58051976 100 18337675329691508007
581208 293 18411140259910829968
59391676 29 18341896272920219054
93112 12 18334860575550474997
9882013 296 13254797953729436785

> <PUBCHEM_SHAPE_MULTIPOLES>
245.83
8.71
2.04
0.91
6.34
0.7
-0.02
3.3
-1.31
-1.94
-0.03
0.08
-0.17
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
455.738

> <PUBCHEM_SHAPE_VOLUME>
154.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$