69429527
  -OEChem-05122421453D

 37 38  0     0  0  0  0  0  0999 V2000
    1.5250    2.0838    0.7442 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6898   -3.1730   -0.0476 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288    3.5312   -0.7559 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7917    1.9003    1.2044 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9516    1.7646    0.9005 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7072    2.6533   -0.6609 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6221    0.3955   -0.3046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825   -3.8307    1.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821   -3.9045   -1.3060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775   -0.7841    1.8406 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323   -1.7465   -0.2654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262   -1.2608   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989   -2.5958    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    0.4183    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -1.8399   -0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948   -0.7328    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1079   -0.0514   -1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204   -1.9139    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3776   -0.1481   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835    0.5050   -1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0960   -1.3575    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603    1.7247    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9753    0.1635   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9982    2.7761   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8133    1.2149   -0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3246    2.5212   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7522    1.6864    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712   -2.8432    1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -1.6053   -1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486   -1.6034   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3447    0.4718   -1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -2.8646    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5909    1.4444   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8675   -1.8718    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3734   -0.8479    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    3.7998   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8463    1.0172   -0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 27  1  0  0  0  0
  6 27  1  0  0  0  0
  7 19  1  0  0  0  0
  7 27  1  0  0  0  0
 10 16  2  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  2  3  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  2  0  0  0  0
 14 23  1  0  0  0  0
 15 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 35  1  0  0  0  0
 24 26  2  0  0  0  0
 24 36  1  0  0  0  0
 25 26  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69429527

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.18
10 -0.57
11 -0.79
12 0.03
13 -0.17
14 0.09
15 -0.18
16 0.72
17 -0.15
18 -0.15
19 0.08
2 1.45
20 -0.15
21 -0.15
22 0.18
23 -0.15
24 -0.15
25 -0.15
26 0.19
27 1.3
28 0.15
29 0.15
3 -0.19
30 0.42
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.34
5 -0.34
6 -0.34
7 -0.36
8 -0.65
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 acceptor
1 11 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 12 17 18 19 20 21 rings
6 14 22 23 24 25 26 rings

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0423691700000001

> <PUBCHEM_MMFF94_ENERGY>
69.8682

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.541

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18269850740052935142
10675989 125 18411138039961409608
11273773 38 18410294748001200356
11720765 8 17774730758418079982
12633257 1 18115850954394578667
12788726 201 17560524997525943729
12925494 130 18411415138171468441
13878862 14 18120068625554127253
13885169 86 18261679293276940004
13944108 23 18268712710282904064
14114211 80 18341618160818453382
14251751 18 8646774387101369839
14251764 75 18411140250819637953
14790565 3 18337674229948226108
14849402 71 18262798454791603802
151778 21 18410845556044548438
16760501 71 18410578362535457233
1768 23 17344646850795984465
20567600 9 18272090465721312778
21033648 29 18196927980028270312
21365058 113 17696487182106541774
23559900 14 18268993073069093063
23569914 152 17986419740904766884
245318 6 18115884038548707133
3411729 13 18411139104316870039
3680242 22 18335129857230921434
397830 11 18334871485511095507
4058900 60 18335145305948995946
474 4 18411975854119526795
5104073 3 18186804643549189099
5252454 2 18339065077575623782
5718773 13 9367349219242404445
57724786 102 18269838610474076631
636775 72 17835237128019175272
7288768 16 18041839626809470571
7808743 9 18191581067951595598
7970288 3 9295024452553420036

> <PUBCHEM_SHAPE_MULTIPOLES>
503.81
15.49
4.55
1.09
9.63
2.1
0.1
-17.18
-0.2
-2.86
-0.08
0.13
0.16
-1.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
1055.157

> <PUBCHEM_SHAPE_VOLUME>
287.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$