646522
  -OEChem-04252410283D

 54 57  0     0  0  0  0  0  0999 V2000
   -3.9495    0.6323   -1.8348 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549    0.3894   -1.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351    2.3939    1.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086   -3.3145    1.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776   -1.8233   -0.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -0.7426    0.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840    1.2767   -1.4917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466   -0.5966   -1.9411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039   -0.8055   -2.0831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354   -2.5334   -0.0748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5124    2.6560   -1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751    0.6569   -1.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085    0.3285   -1.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6812    2.7992    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    1.3372   -1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048    3.2695    1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5636   -1.0125   -1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644    0.5344   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589    3.1452    2.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0228   -1.3941   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9945    2.6079    2.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6199   -3.1033    1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1259   -0.5764   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770   -2.4754    1.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    1.8061   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2551   -0.4151    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615    1.9673    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699   -1.1820    1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6229    0.8568    0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392   -1.2293    1.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929   -2.5483    1.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088   -2.9051   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928    3.0276   -1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641    3.2591   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522    2.1677   -2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943    1.7068   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6548    3.6530    0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6561   -0.9891   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876   -1.7334   -2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7925    3.4128    3.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293   -4.1819    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2590   -2.9295    1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588    2.3311    3.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   -2.9915   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893    2.7022   -0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936   -1.2309    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527    2.9583    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082   -0.3147    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5030    0.9838    1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123   -0.4048    1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351   -3.0762    1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6242   -2.8107   -0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5984   -3.0263    0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1833   -3.8201   -0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 24  1  0  0  0  0
  4 31  1  0  0  0  0
  5 23  1  0  0  0  0
  5 32  1  0  0  0  0
  6 20  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 20  1  0  0  0  0
 10 22  1  0  0  0  0
 10 44  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 23  1  0  0  0  0
 18 25  2  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 26  2  0  0  0  0
 24 28  2  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 29  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 30  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  2  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
646522

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.29
10 -0.73
11 0.44
12 0.01
13 0.24
14 -0.04
15 0.46
16 -0.15
17 0.29
18 0.08
19 -0.15
2 -0.36
20 0.57
21 -0.01
22 0.48
23 0.08
24 -0.04
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.28
30 -0.15
31 -0.01
32 0.28
37 0.15
4 -0.28
40 0.15
43 0.15
44 0.37
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.36
50 0.15
51 0.15
6 -0.57
7 0.05
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 7 8 12 cation
3 7 9 13 cation
5 3 14 16 19 21 rings
5 4 24 28 30 31 rings
5 7 8 9 12 13 rings
6 18 23 25 26 27 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0009DD7A00000002

> <PUBCHEM_MMFF94_ENERGY>
57.5376

> <PUBCHEM_FEATURE_SELFOVERLAP>
63.405

> <PUBCHEM_SHAPE_FINGERPRINT>
12156800 1 17765480562281661651
12788726 201 18270977845901237804
131258 38 16599622448264232091
14028597 1 18411141308294333265
144659 39 17772205115083267649
161222 619 17481132827997465376
20600515 1 18261969547477676781
20764821 26 17969512515790924622
23419403 2 17909546504062372881
23559900 14 18115305721603084316
35225 105 17833314944493902552
392239 28 18337951293892907376
469060 322 16950857954549262339
50150288 127 17774175491143144121
6004065 56 17909258427494328327
7226269 152 18336827601525486081

> <PUBCHEM_SHAPE_MULTIPOLES>
613.12
9.85
4.35
2.39
11.34
0.09
-0.27
1.21
1.16
-2.04
-2.74
-1.89
-0.74
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1306.81

> <PUBCHEM_SHAPE_VOLUME>
344.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$