109951
  -OEChem-10101915323D

 31 30  0     0  0  0  0  0  0999 V2000
   -3.5573    1.0764   -0.5456 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692   -2.4123    0.6908 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823   -0.7328    1.6843 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550   -2.4957    0.5403 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822   -2.2716   -1.3914 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785   -0.8929   -1.4725 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905    0.8422   -0.6129 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.0845   -1.2551 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982    0.3282   -1.5390 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0706   -1.1096    0.7397 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1551    0.6705    1.5930 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996    0.9370    1.2004 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526   -0.4664    1.4128 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466    0.9002   -0.5485 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317    2.1388    1.1400 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9723    2.2815   -0.7600 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339    2.3701   -0.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316    0.2955   -1.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8512    1.2484    0.5596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069   -1.2415    0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -1.5978   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428   -0.3025   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   -0.4906   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4444    0.0570    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175    0.3442    0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5781    1.4231    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8687    0.1852    0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6450    1.7140    1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7378    0.5767    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4785   -0.6683    1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2013   -0.1316   -0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  1 18  2  0  0  0  0
  1 19  1  0  0  0  0
  1 24  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 26  1  0  0  0  0
 16 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
109951

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.33
10 -0.34
11 -0.34
12 -0.34
13 -0.34
14 -0.34
15 -0.34
16 -0.34
17 -0.65
18 -0.65
19 -0.91
2 -0.34
20 0.68
21 0.68
22 0.68
23 0.68
24 0.79
25 0.68
26 1.02
27 0.36
28 0.42
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 17 acceptor
1 18 acceptor
1 19 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
0001AD7F00000001

> <PUBCHEM_MMFF94_ENERGY>
18.9332

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.24

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18409447007329532925
10646746 165 18187364281686724469
10863032 1 18272650181707012390
10948715 1 18339080505435695874
11640471 11 18342166817241961454
12403259 415 17968660406884303373
12553582 1 9799415576082902564
12596602 18 15285361742555296485
12670546 56 12829211066245526263
12714826 92 13398632727964897201
12730499 353 18341905082098850179
12788726 201 17834942440989572682
128620 24 17489580173853296439
12892183 10 14996550798662763124
13009979 54 16555947295214666786
13134695 92 18048872996934921310
13224815 77 18260548901097432509
13544653 18 7997973478829657605
13583140 156 16443331114014564149
13675066 3 16443059474507491561
14251764 30 13985766371088926376
14787075 74 18410854408604927577
16945 1 18334008359570864438
17349148 13 14490197107349549451
1813 80 16984075115716350078
18186145 218 18341057328141503422
18222031 100 12107784081932627904
19141452 34 8646480817903377257
19862831 5 16630530639138416488
21452121 103 18263075539815164081
21524375 3 18341330071671331806
22079108 93 18409732889527803515
22149856 69 18265077816074442787
231179 274 18409166615058906224
23227448 37 18337674230121766885
23557571 272 18262531414766906131
23559900 14 17677625155042894951
25 1 18272655644889413202
2838139 119 18201709696010455000
296302 2 18409729560785769609
312423 11 17130722578012924539
427121 178 18113902654049248858
4325135 7 18341331176137251567
4340502 62 18334300868629684795
465052 167 10737290125816628225
474 4 18411140259473239877
5104073 3 18115032879774298465
6333272 397 18333732416274433321
633830 44 18272092647923349829
6442390 28 18335427880585241635
6913067 236 17458059383541429359
7808743 9 18118129293096113220
960060 61 11312049950837884777

> <PUBCHEM_SHAPE_MULTIPOLES>
433.67
8.94
2.2
1.39
6.35
0.21
-0.06
-4.75
0.67
-1.2
-0.07
0.02
0.07
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
911.062

> <PUBCHEM_SHAPE_VOLUME>
245.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$