100682
  -OEChem-08092309373D

 32 33  0     0  0  0  0  0  0999 V2000
    1.3044   -2.3323    0.9839 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578   -2.0319    0.4172 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5505   -0.7488   -0.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954    1.3134    0.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2276    0.0881   -1.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816   -1.7617    1.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007    0.4113   -0.2534 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460    0.5444    1.0739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645    2.3867    0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8368    1.9798    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558    1.3220    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4786    0.7072   -0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678   -2.9968   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836   -1.7896    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216   -2.7302   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718   -0.2850    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053    0.1449   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    1.5134   -1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2751    2.3978   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    1.8675    0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291    2.4123    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010    3.3616    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1332    2.7440   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6622    1.7941    0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363   -3.2562   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328   -3.8463    0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6795   -1.9006   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944   -3.6254   -1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8607   -0.5481   -2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    1.8900   -2.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2672    3.4684   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906    2.5147    1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 14  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
100682

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.23
10 0.06
11 0.57
12 0.57
13 0.06
14 0.66
15 0.23
16 0.41
17 -0.15
18 -0.15
19 -0.15
2 -0.1
20 0.16
29 0.15
3 -0.19
30 0.15
31 0.15
32 0.15
4 -0.57
5 -0.57
6 -0.57
7 -0.08
8 -0.62
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 acceptor
4 1 2 13 15 hydrophobe
5 7 9 10 11 12 rings
6 8 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0001894A00000001

> <PUBCHEM_MMFF94_ENERGY>
29.0113

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18267866275281164790
11370993 70 18410848880512856876
12173636 292 18411696608262329093
12553582 1 17691125263270936650
12633257 1 17969499308249369114
12788726 201 17758397752967300274
128993 33 18336557091927102354
13583140 156 17386288667032437395
192875 21 18268416950233936778
20465049 17 18123778399039552750
20671657 1 18336825295428722066
21524375 3 18336824174094448943
21860390 5 17910389494172943206
21864079 5 18190180272963117270
22749437 52 18409442592218917740
23559900 14 18342168921791961858
238 59 18338527356565982880
2637199 183 18337967696605132254
474 4 18193839232764271843
5048184 11 18335145327518725860
526903 126 18267582584001089720
5312544 6 18409164385891654447
9709674 26 18130785719629404996

> <PUBCHEM_SHAPE_MULTIPOLES>
385.85
8
3.72
1.24
1
1.41
-0.1
-4.4
-1.56
-0.58
0.29
-0.31
-0.12
-0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
777.198

> <PUBCHEM_SHAPE_VOLUME>
228.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
