16832456
  -OEChem-04262400173D

 45 47  0     0  0  0  0  0  0999 V2000
   -3.9865   -0.6130    0.4030 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645    1.7219   -2.0919 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9493   -1.1990   -0.5210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2384   -0.6862    1.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697   -2.7625    1.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453    1.0239   -0.0253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920    2.4953    0.3321 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425   -3.0044   -0.6231 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089    0.6865   -0.5503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939    1.9872    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714    3.0981    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176   -1.3164    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554    2.5946   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211   -1.8461   -1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4607   -1.3492    1.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892   -2.4412   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253    2.2301   -1.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677   -2.4085   -1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2072   -1.9116    0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411    2.0409   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134    1.7968   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616    2.3984    1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180    0.9572   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210   -3.1273    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863    2.1445    1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8107    1.2887    0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049   -3.7987   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855    1.4850    1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1719    2.4178    1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1005    3.6578   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599    3.8121    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2771    1.4075   -0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -1.8243   -1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6675   -0.9365    2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192    2.2311   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494   -2.8156   -2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822   -1.8973    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4814   -3.3679   -1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790    3.0693    1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    0.4179   -1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5378    2.6023    2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8477    1.0579    0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -4.7996   -0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234   -3.8846    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440   -3.2046   -1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  5 24  2  0  0  0  0
  6 10  1  0  0  0  0
  6 32  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 24  1  0  0  0  0
  8 38  1  0  0  0  0
  9 23  1  0  0  0  0
  9 26  2  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  2  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 25  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16832456

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 1.45
10 0.36
11 0.18
12 -0.01
13 0.05
14 -0.15
15 -0.15
16 0.12
17 -0.11
18 -0.15
19 -0.15
2 -0.08
20 0.33
21 0.05
22 -0.15
23 0.16
24 0.57
25 -0.15
26 0.16
27 0.06
3 -0.65
32 0.42
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.37
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.15
5 -0.57
6 -0.91
7 -0.57
8 -0.55
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
1 8 donor
1 9 acceptor
5 2 7 13 17 20 rings
6 12 14 15 16 18 19 rings
6 9 21 22 23 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
0100D7C800000001

> <PUBCHEM_MMFF94_ENERGY>
49.1783

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.767

> <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 18342185457173504017
1100329 8 17834678192883378657
11370993 70 18200875187869269504
11513181 2 18202000984660260143
12422481 6 18263344933491931434
12633257 1 17844258538481487457
12788726 201 18266754651619611741
13122387 1 17617091413484074094
13140716 1 18049726522472894208
15420108 30 18202005447479329375
20905425 154 18338249158517424279
21330990 113 18408041835811772772
22113638 7 18121777506893945861
23419403 2 18115855314012887071
3027735 51 18337659901831409421
338550 245 18335424543780189868
57091435 65 18411420583588573946
59755656 215 18409448120332308455
6287921 2 17698714809843459195

> <PUBCHEM_SHAPE_MULTIPOLES>
525.81
8.2
5.12
1.54
0.77
2.43
0.25
-0.73
-2.48
2.73
0.19
-0.19
-0.29
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
1098.658

> <PUBCHEM_SHAPE_VOLUME>
299

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$