54691663
  -OEChem-04232418013D

 46 49  0     0  0  0  0  0  0999 V2000
   -1.3172    2.0555   -1.3893 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819    3.9099    0.9898 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348   -0.8462    1.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5402   -0.0604   -3.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9862   -2.9532   -0.7056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548    3.8637   -0.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008   -0.9125    0.1234 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438    1.7903    0.7738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3306    1.3711    3.2504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389    0.2853   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745    0.5259   -1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4549    1.3526    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7464    2.3870    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370   -0.4042   -2.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7766   -1.5659   -2.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090   -1.8792   -0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    1.0705   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416    3.5110    1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080   -0.2334    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2767    3.0871    0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252    1.6789   -1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829   -0.9292   -0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0002    0.9831   -2.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790   -0.3209   -1.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9386    1.3629    2.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8083   -2.0126    1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220   -2.0878    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624   -3.1131    2.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897   -3.2635    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302   -4.2888    1.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439   -4.3640    0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7094   -1.0727    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603   -2.3215   -2.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556    4.4021    2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220    2.7385    2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232    1.2756    1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807    2.6815   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974   -1.9419   -0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872    1.4554   -2.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0620   -0.8618   -2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683   -0.7960   -4.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930   -1.2413   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298   -3.0600    2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762   -3.3256   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282   -5.1458    2.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260   -5.2796    0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  1  0  0  0  0
  4 41  1  0  0  0  0
  5 16  2  0  0  0  0
  6 20  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 32  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  8 36  1  0  0  0  0
  9 25  3  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 42  1  0  0  0  0
 28 30  2  0  0  0  0
 28 43  1  0  0  0  0
 29 31  2  0  0  0  0
 29 44  1  0  0  0  0
 30 31  1  0  0  0  0
 30 45  1  0  0  0  0
 31 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54691663

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.08
10 0.06
11 -0.01
12 0.02
13 0.1
14 0.12
15 -0.14
16 0.62
17 0.12
18 0.29
19 0.08
2 -0.29
20 0.57
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.54
26 0.08
27 -0.15
28 -0.15
29 -0.15
3 -0.17
30 -0.15
31 -0.15
32 0.37
33 0.15
36 0.37
37 0.15
38 0.15
39 0.15
4 -0.53
40 0.15
41 0.45
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.57
6 -0.57
7 -0.49
8 -0.55
9 -0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
1 9 acceptor
5 1 10 11 12 13 rings
6 17 19 21 22 23 24 rings
6 26 27 28 29 30 31 rings
6 7 10 11 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
27

> <PUBCHEM_CONFORMER_ID>
0342874F00000003

> <PUBCHEM_MMFF94_ENERGY>
83.5685

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.893

> <PUBCHEM_SHAPE_FINGERPRINT>
10721379 63 16689287574860927519
11513181 2 15818207420206260044
12156800 1 11216790423665100723
12539773 59 17629455542029174059
12788726 201 18056746647156828349
13402501 40 16247986693934804403
14114206 34 18412822490989569524
14856354 85 16385383213072638770
19311894 1 18199479778902006486
19319366 153 18265071162152235736
20764821 26 17832711545013111224
20775438 99 17407940546133044870
238 59 18041264552273674332
238918 7 16178472278923795154
2818148 4 18269846328050591038
35225 105 17194096422377196161
469060 322 16373552931813418034
86090 222 17468465367339742315

> <PUBCHEM_SHAPE_MULTIPOLES>
607.24
6.85
5.81
2.76
2.14
1.66
0.6
0.6
0.8
0.64
-2.19
-1.37
0.33
-3.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
1307.234

> <PUBCHEM_SHAPE_VOLUME>
332.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$