317398
  -OEChem-09032120503D

 35 37  0     1  0  0  0  0  0999 V2000
    1.7610   -1.1382    0.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    2.3581    0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068    1.1876   -1.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399   -2.7829    0.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251   -0.4427    0.0088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207   -1.6106   -1.1634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148    1.0569    1.2059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2483    0.6394    0.6256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9012   -1.0543   -0.9339 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537    1.0389   -0.3643 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8744   -0.0050    0.5147 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0179    0.7263   -0.1400 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9961   -0.7918   -0.0589 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1604   -1.3700    0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6494    0.0617    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -1.4444   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624   -0.6758   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772    3.3286   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9066   -0.3564   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460    1.2747    1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    0.9120   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    0.3588    1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859    1.1843    0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707   -1.2481   -1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466   -1.0184    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1167   -1.1043    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828    0.7712   -2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644   -2.0144   -1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9685    3.1281   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987    3.4011   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022    4.3007   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7955   -3.1260    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558    2.0660    1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6489   -1.7979   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8711   -0.8036   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  1  0  0  0  0
  4 32  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 20  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 19  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
317398

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.56
10 0.28
11 0.54
12 0.28
13 0.28
14 0.28
15 0.11
16 0.04
17 0.23
18 0.28
19 0.41
2 -0.56
20 0.47
27 0.4
28 0.15
3 -0.68
32 0.4
33 0.15
34 0.4
35 0.4
4 -0.68
5 0.05
6 -0.57
7 -0.57
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 9 cation
1 9 donor
3 5 6 16 cation
3 5 7 15 cation
3 7 8 20 cation
5 1 10 11 12 13 rings
5 5 6 15 16 17 rings
6 7 8 15 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0004D7D600000013

> <PUBCHEM_MMFF94_ENERGY>
51.6063

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.656

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18202842145799906959
11471102 20 18259983799212350124
11578080 2 18126253438332160968
12236239 1 18342738507570095354
12553582 1 18262794039660039018
12916754 54 18334852844867675159
13009979 54 18129952178145946890
13134695 92 18260270733029619364
13533116 47 18333732455293467451
13583140 156 18114468971684349867
13965767 371 17265274071836793105
14178342 30 18124296453942636714
14739800 52 17702931665281846144
15042514 8 17470161454535741978
15442244 35 18412263904664495072
16752209 62 17775288287542518167
17349148 13 17988920072351327215
17492 89 18342740766391298471
1813 80 18117000984007932294
192875 21 18342449331695839417
19422 9 18410857654877906483
19784866 34 17971207052172090660
200 152 18341886394843675751
20612939 158 18114185246308157222
20645476 183 18270403918000774383
20645477 70 17968089815899576354
21267235 1 18342746208114413934
2255824 54 18336266850985476620
23402539 116 17560506336193079165
23463225 33 18341332193380011702
23557571 272 16271940315223835809
23559900 14 18338508746103664531
23598291 2 18411985719579784336
25 1 18042412498706849628
2748010 2 17262460409107907081
312423 11 18270410489543135043
352729 6 18059860622821463287
4409770 3 17613425650196584836
474 4 18046065123331431652
5104073 3 18272370875773235027
573450 72 18059288773489712371
6992083 37 18270686354986595760
7364860 26 18270395122176725248
74978 22 18339082704068632806
77492 1 18341897389374267787
7832392 63 18342181110898793260
84936 182 17983297320190234776
9971528 1 18410005516803345162
9981440 41 17545873189100129472

> <PUBCHEM_SHAPE_MULTIPOLES>
363.21
8.56
2.56
1.08
2.69
1.24
-0.02
-2.27
-0.23
-2.76
0.25
0.29
0.03
-2.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
784.437

> <PUBCHEM_SHAPE_VOLUME>
196.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$