71254369
  -OEChem-04192416123D

 36 36  0     1  0  0  0  0  0999 V2000
   -3.9716   -0.0159    0.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7283    0.0575   -0.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5327   -0.4145    0.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650   -1.4750    0.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099   -0.8885    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314    0.4351   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3294   -1.0144   -0.1612 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2717    0.5180   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182   -2.3854    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573    0.0781   -1.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765    1.0316    0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526    0.6657   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4478    0.1520   -1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670    1.1054    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395    0.7439   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713    0.4327    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1762   -0.5001    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7262    1.4737    1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528   -0.9828    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204   -1.7228   -0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    1.2762    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366    0.5820   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5601   -0.8823   -1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345   -3.1860   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9015   -2.4761    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6176   -2.5413    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -0.3268   -2.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749    1.3745    1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487   -0.1964   -2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261    1.5050    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    1.6013    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9615    0.9051   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8911    1.0403    2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6844    1.8303    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0379    2.3205    1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9443   -1.2194    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  1  0  0  0  0
  3 36  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71254369

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 -0.15
11 -0.15
12 -0.14
13 -0.15
14 -0.15
15 0.2
16 0.66
17 0.66
18 0.06
2 -0.57
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
36 0.5
4 -0.57
6 0.14
7 0.28
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 17 anion
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
043F416100000002

> <PUBCHEM_MMFF94_ENERGY>
30.8222

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 18060413621277162753
11287383 113 9439404639963239324
11405975 8 18340208595723209633
11545043 162 18341333404803454219
11796584 16 18409732872032059666
12236239 1 17458348554493015909
12507557 5 15698000764789685619
12596602 18 18060415863461218482
12616971 3 17095528430335680615
12616999 72 12107777515402619488
13073987 5 18263930006447340971
13533116 47 18271524192017547098
13590594 115 17240203222581011181
14251718 22 8502653705472263404
14251731 8 18408039606623051559
14251732 17 18201722847015172855
14251758 9 17967253074723653959
14251764 18 18411421730661047607
14350574 20 13767932325056524693
14466204 15 17988646250932576089
15183329 4 18334290955185652539
15375358 24 17775013400919026303
15537594 2 17022895753114851194
15788980 27 17603866723637343791
18186145 218 14924222789241392797
19141452 34 18186521029056031799
19489759 90 17703790315011234097
19784866 140 15430028838444701380
20279233 1 17846509157531898879
20281389 69 18408042914323460433
20645477 70 16701754756360528477
21618674 57 18413108359743645041
220451 1 18186809092781268742
22224240 67 16343694444632811518
2297311 6 12107789605898867127
23402539 116 17989202647013868621
23559900 14 18335979878392910256
26918003 58 18202283619082356938
351380 180 17489591156090206905
4072396 5 17561081376352890134
42 15 18335138708910559222
465052 167 18271811250514766830
474 4 13542454402329032882
5104073 3 18270405013285727641
5385378 56 18268441135833272731
559249 180 18261388971084181291
59755656 215 18041556940725783166
59755656 520 18408316697525167863
7226269 152 18202284663308478385

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
14.83
1.52
1.12
2.08
0.58
-0.24
0.56
3.33
1.47
0.45
-0.28
-0.06
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
702.246

> <PUBCHEM_SHAPE_VOLUME>
202.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$