63020137
  -OEChem-04262405013D

 29 29  0     1  0  0  0  0  0999 V2000
   -2.0238    1.4042    0.3514 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310   -1.3279    1.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840   -2.1031   -0.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2799   -0.7073   -0.4526 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674    0.3058   -0.0705 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7038    0.5893   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2147    0.6289   -1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030    0.7297    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009    0.3353   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956   -1.1628    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188    0.9343    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236   -0.7246   -1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3912    0.3689    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5989    0.7292    1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583    0.9195    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120    1.5271   -1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412   -0.1956   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926    1.6846   -1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235    0.0436   -2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222    1.5779    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6842   -0.1672    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4412    0.0832   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8167    1.0373    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857    1.8396   -0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555   -1.5461   -1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022   -2.2756    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766    0.7878    2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0029    1.6926    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3818   -0.0240    0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3 10  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  2  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63020137

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.08
10 0.66
12 0.08
13 0.2
14 0.18
2 -0.65
25 0.15
26 0.5
3 -0.57
4 -0.57
5 0.06
7 0.18
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 10 anion
4 5 6 7 8 hydrophobe
5 1 4 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
03C19C6900000002

> <PUBCHEM_MMFF94_ENERGY>
11.4121

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17385720313951803868
10922049 32 18411419527448384854
11132069 177 18260260884685024596
12346645 44 18413668011141070716
124424 183 13398633861461911852
12507560 40 18263648359962465493
13690532 89 7997972366480834549
14252887 29 18113911416035662115
14943859 89 17632858646301877188
15048467 5 16343707642460884640
15207287 21 15864073182470612953
15375358 24 17240476988438739621
15775835 57 18131072615028422889
15848700 24 10159703478117113130
17834072 14 15647320910304833657
18186145 218 18271798056285770380
187816 3 13254804555474069932
201361 129 18201159849663903082
20233049 118 15554448478995388624
20279233 1 16660361463927268407
204376 136 17749110036634615096
20645477 70 18042952204239470343
21061003 4 17603580859172798309
21069387 34 11314313836283378193
22224240 67 18040436632813365873
23236772 104 18410852179126556057
23402539 116 12757140299426934527
26918003 58 17385728010797156641
34934 24 18411978031963293077
366044 4 18409726305353631022
449060 50 18411985741192024173
57812782 119 14490466491397352532
633830 44 18059570338966756316
7364860 26 18058171631052867382
74978 22 11815599909185771309

> <PUBCHEM_SHAPE_MULTIPOLES>
275.24
8.34
1.5
1.14
2.45
0.52
-0.15
-3.29
-1.79
0.25
-0.14
-0.21
0.14
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
534.568

> <PUBCHEM_SHAPE_VOLUME>
168.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$