3243128
  -OEChem-04192403533D

 34 36  0     0  0  0  0  0  0999 V2000
   -2.9992   -1.0929    0.0194 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6241   -0.0507    0.6259 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2983   -1.6889    1.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583   -1.5992   -1.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8181   -0.1051   -0.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214   -1.6963    0.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885   -1.3008   -0.1137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.2636   -0.1526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -3.6748   -0.1492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606    0.6326    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7319   -2.5176   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154   -2.2680   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -0.8640   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4559    1.3446   -1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2738    1.2994    1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6641    2.7232   -1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4821    2.6780    1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6773    3.3898    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0046   -0.5972    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0931    0.3706    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322    1.5947   -0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3045    2.2351   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2608    1.4510    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903   -3.0149   -0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425    0.8478   -2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182    0.7652    2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8142    3.2780   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908    3.1976    2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4379   -3.7137   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -4.5758   -0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8386    4.4633    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461    2.0400   -0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5081    3.2207   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3028    1.6882    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  2  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3243128

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 1.29
10 -0.01
11 -0.07
12 -0.15
13 0.35
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.81
2 -0.08
20 -0.05
21 -0.15
22 -0.15
23 -0.11
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.4
3 -0.65
30 0.4
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.65
5 -0.21
6 -0.57
7 0.58
8 -0.71
9 -0.88

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 9 cation
1 9 donor
5 2 20 21 22 23 rings
5 7 8 11 12 13 rings
6 10 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00317C7800000001

> <PUBCHEM_MMFF94_ENERGY>
45.6795

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.612

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17690842680362553551
10670039 82 18336561507385988252
11135609 187 18266731399621550741
12107183 9 18191576455394246610
12390115 104 18340781372361389468
12422481 6 17604145931293764076
12596602 18 17458623470769582528
12788726 201 18266162015052713595
12892183 10 17894639144734339387
12978246 48 18335708273040490836
13103583 49 11819565761896813621
13140716 1 18192437368208078707
13583140 156 17023181600236360865
13965767 371 17824829940231924692
13994607 96 18202845444197880701
14142880 1 18334293150525825333
14251764 38 18340487777039665116
14251764 75 17697891276210282081
14466204 15 18410568522808145480
14508225 48 17695896014655757407
14739800 52 18198321023022519856
14767858 380 18270941502620956085
14790565 3 18409168797076326972
14848178 96 18269834207679112568
15021287 119 17458061578259590548
16994733 274 16589403334810671309
17780758 139 12251900373746624085
17834072 32 18338518530033980701
17844677 252 18337115656977409862
20715895 44 18049435950824808528
21049683 271 18193264425187096119
21279426 13 18271534087822176686
21401589 2 18336273340702426881
22956985 138 16311914464964714803
235170 7 14979949242636021912
23559900 14 17987239928822763134
27216 239 18334303033166477937
283562 15 18410570717515529239
3117164 225 18188482459627770738
341906 21 18271513248197881360
350125 39 18412265069001695465
46194498 28 13468959690479562849
474 4 18124029031956155633
5104073 3 18259980471055743128
531348 171 17846780693944133862
57724786 102 18054235323458894729
6299153 45 18264479608386257162
6327066 14 18335977554842353981
633830 44 18057891238143872469
636775 72 18050849116543329152
7808743 9 18411982485611919832
90127 26 18336275578375184218
9981440 41 18337108973776507611

> <PUBCHEM_SHAPE_MULTIPOLES>
442.61
12.71
3.9
1.06
17.38
0.19
-0.11
-9.98
-0.65
-3.82
0.14
-1.01
-0.34
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
944.002

> <PUBCHEM_SHAPE_VOLUME>
246.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$