66375515
  -OEChem-04192420143D

 36 38  0     0  0  0  0  0  0999 V2000
   -4.6026    0.9228   -0.7187 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271    1.2352   -1.7621 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968    1.5797    0.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484   -2.2057   -1.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786   -1.9645    0.4890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3002    0.4947    0.3760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064    3.4991    0.8290 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550   -2.4876    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887   -1.4111    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7544   -0.6132   -0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234    0.3681   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056    0.5648    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   -1.2101    1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622   -0.2090    1.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5854   -1.6527   -0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521   -1.7735    1.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878    2.0000   -1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581   -0.5581   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3097    1.3357    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7563   -0.5019   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3912    2.5874    1.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186   -3.0312   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473   -3.2327    1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498   -0.7556   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547   -1.8318    2.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -0.0506    2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528   -0.9004    2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356   -1.6353    1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081   -2.6612    2.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917    3.0551   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    1.9001   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1698   -1.2025   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3429    3.1078    0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562    2.3274    2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942    4.3296    1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    3.8254   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  2  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66375515

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.08
10 -0.15
11 0.08
12 0.08
13 -0.15
14 -0.15
15 0.72
16 0.3
17 0.56
18 0.14
19 0.2
2 -0.36
20 -0.11
21 0.45
24 0.15
25 0.15
26 0.15
3 -0.36
32 0.15
35 0.36
36 0.36
4 -0.57
5 -0.66
6 -0.57
7 -0.99
8 0.44
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 7 cation
1 7 donor
5 1 6 18 19 20 rings
5 2 3 11 12 17 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
03F4CF5B00000014

> <PUBCHEM_MMFF94_ENERGY>
46.7431

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.827

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18272085015550368861
10670039 82 18341338816351639804
11221954 11 18267319633413401529
11640471 11 18407757045088368594
11725454 13 16700018739549474770
12173636 292 18059000697501565879
12390115 104 17388273487837443876
12403259 327 13623525757962237837
12633257 1 14851889191920280236
12788726 201 18120646092286927607
13257819 101 16700868645110863248
13828863 39 13769928046594388286
13994607 96 18262813976581053193
14123250 116 18410863178401086361
14251764 38 17752752546864819813
14739800 52 18125980893161904912
14787075 74 18188207719354978139
15342168 16 17967812764680918391
15475509 8 18193846942885124670
18981168 100 18190770615843743874
20715895 44 17756123619703926373
21315764 21 13038057677550526873
21475661 188 17316184853691137549
21713013 43 15410606034343742749
21864079 5 18337962185840409553
22749437 52 18334292028953999549
22849341 161 17751626677386270698
235170 7 16415474973760499485
23557571 272 17130127926790171647
38570 142 17750821963728915436
474 4 18187922837830664243
5048184 11 18268719324448183041
5895379 119 18272651195530388424
6328613 192 18261396672477209028
960060 61 12607393395666319643
9981440 41 18336822086845799882

> <PUBCHEM_SHAPE_MULTIPOLES>
403.47
8.87
3.1
1.61
0.17
1.09
0.06
6.32
-0.99
-1.09
0.57
0.2
-0.14
-2.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
859.486

> <PUBCHEM_SHAPE_VOLUME>
229.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$