57812779
  -OEChem-04242419503D

 33 33  0     1  0  0  0  0  0999 V2000
    1.9963    1.5577    0.9946 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305    0.8667   -0.2697 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2088   -0.2868    0.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703   -1.9378   -0.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364   -1.5276   -0.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0584   -0.9650    0.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2409    1.1451    0.2829 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9266   -0.3215   -0.6565 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845    0.5980   -0.5499 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0747    0.2940    0.0101 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6052    0.8213    1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -0.2250   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306    1.5607   -1.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018   -0.7768    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2369   -0.3233   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073    0.3090   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7232   -0.7225    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0644   -0.0663    0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4975    1.0884   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412   -0.5268   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817    0.0259    2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875    1.5741    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319   -0.9272    0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657   -0.8170   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930    2.0658   -1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843    2.3551   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108    1.0217   -2.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5940    0.9394    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7963    0.9547   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8959   -0.9764    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7791   -1.3275   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5237   -1.3865    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9237   -0.5264    0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 18  1  0  0  0  0
  6 33  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57812779

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
104
162
186
115
211
149
194
17
172
208
41
22
128
45
1
189
141
107
153
198
86
176
140
163
40
73
61
185
78
184
47
213
119
139
168
94
7
151
120
80
201
206
173
64
207
197
193
20
16
33
62
65
100
29
157
134
181
183
103
50
38
95
192
85
209
170
191
76
72
171
204
106
19
28
88
200
146
152
125
11
144
35
54
143
165
126
160
34
117
21
190
203
98
66
101
199
124
178
71
12
58
18
132
145
23
9
57
99
180
90
110
123
136
10
46
161
210
166
49
156
116
51
84
31
212
129
188
142
44
164
174
113
122
130
167
79
3
59
14
89
30
114
205
93
121
177
13
81
169
154
112
158
70
24
77
25
8
42
96
202
5
56
196
127
137
32
39
135
108
131
102
15
4
6
91
36
69
27
111
82
87
37
74
67
97
105
92
53
150
118
159
60
148
52
26
43
147
68
55
155
83
182
195
138
187
75
109
48
179
133
63
175

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.46
10 0.33
11 0.23
12 0.23
14 0.66
15 0.65
16 0.06
17 0.06
18 0.66
2 -0.37
20 0.36
3 -0.65
30 0.5
33 0.5
4 -0.57
5 -0.57
6 -0.65
7 -0.57
8 -0.9
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
3 3 4 14 anion
3 6 7 18 anion
5 1 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0372272B00000002

> <PUBCHEM_MMFF94_ENERGY>
25.4881

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.785

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 16845573123852643640
10366900 7 15068340112206606333
10688039 33 18201720634901943768
11089746 13 17846775209513307245
12166972 35 18408325505743858629
12236239 1 18113621196611272125
12616971 3 17131827698957893829
12714333 28 12175622880188497287
12730499 353 11746940875788570608
13167372 99 17203618055898728481
13533116 47 17989208110033096462
13668630 136 17095526214723607371
13685833 64 18259984864390658746
13836976 161 13623531247304910562
14251718 22 9007057968092980225
14251764 18 18412823607875646732
14341114 176 18131349722055328016
14528608 73 9799691493672300655
15048467 5 12535630466581595411
15348495 7 18271806895270164443
15527383 91 18273210915752701480
15537594 2 14996279245297558777
16120349 18 18262797488281349092
17834072 33 11818997387431027235
19141452 34 18341046401771440271
19489759 90 18408604760849659825
19784866 140 15936683792350292700
21054139 6 12391497686278225077
21267235 1 18334861589283972246
212847 35 18271811254081928548
21774942 28 16701185149683019721
22224240 67 15195277630200287044
23016692 55 16950565467149771510
23035841 295 16587740932414574601
23402539 116 17846773019006101101
23402655 69 11891326552013782313
23559900 14 11674888822711836863
26918003 58 17918274272675887523
2767999 5 14405183967442801641
300161 21 12967133792207444765
3472631 163 11455594522649255450
34797466 226 12252189536910109578
351380 180 17703789232268129201
351380 3 17022899060276215059
4072396 5 15913326884131943172
42 15 18413388747814074197
4340502 62 14979961380366081669
465052 167 17458348545681522122
5104073 3 17845654897243054619
5374978 207 17489871548255085192
59755656 215 18187079512623260431

> <PUBCHEM_SHAPE_MULTIPOLES>
343.8
16.34
1.47
1.07
18.34
0.07
-0.12
4.59
4.24
-0.82
-0.07
-0.95
-0.44
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
662.147

> <PUBCHEM_SHAPE_VOLUME>
210

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$