61249564
  -OEChem-05082404113D

 40 41  0     1  0  0  0  0  0999 V2000
    3.7278   -1.0457    0.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438    1.7187    1.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188    1.7850   -0.4952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028    2.3537    0.9387 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7382    1.8933   -0.2539 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5514    1.2482   -1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507   -0.2400   -1.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201    3.3609   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0456    1.6190    0.0038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6160    1.7057    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872   -1.1072   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723    0.1754   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904   -1.9836    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531   -0.4798   -1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0845   -0.4985    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930   -2.4933    1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231   -1.8920    1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464   -1.8091   -1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4777   -1.8277    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587   -2.4831   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    1.3842    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    1.7827   -2.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6211    1.3687   -1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142   -0.3653   -1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.6080   -2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035    1.8271   -1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897    3.4653    0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    3.8178    0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910    3.9372   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    2.1319   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594   -2.2248    0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8569    2.3755    0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    3.3268    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760    0.0334   -2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542   -0.0230    1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102   -3.2087    2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -1.9557    1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748   -2.3197   -2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9506   -2.3542    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5636   -3.5185   -0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  4  9  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61249564

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.28
10 0.57
11 -0.04
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.01
18 -0.15
19 -0.15
2 -0.57
20 -0.15
26 0.37
3 -0.73
31 0.15
32 0.36
33 0.36
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.99
40 0.15
5 0.3
7 0.18
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
5 1 11 13 16 17 rings
6 12 14 15 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
03A6981C00000001

> <PUBCHEM_MMFF94_ENERGY>
28.3829

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18189312646298503692
12553582 1 18193561073322842380
12596599 1 17844269482184673159
13004483 165 17611169478242997944
13931106 250 17612010604527775748
14081887 123 18055330480316860922
14251745 187 17550389978217994258
14787075 74 17698166497397760020
15375462 189 18269284615205616767
18981168 100 11386640746572532593
19026451 147 17983553476213461887
19777482 4 16377730702463510362
20291156 8 18409731729354221302
20442098 301 18202009845140289805
20905425 154 18127974311209250198
21421861 104 18340497762875603745
21452121 199 18269540775429021488
21452121 71 18335135359057549412
21731516 1 18272933872944779111
23184049 29 18341892995644004869
23419403 2 17407055203085769932
23557571 272 17846495890024896122
23728640 28 18198619926607167323
2871803 45 18124881406638897685
7097593 13 18263648363788090239
7471813 234 18268408270068608806

> <PUBCHEM_SHAPE_MULTIPOLES>
389.89
6.92
3.75
1.51
0.8
1.04
0.16
-3.83
-0.26
-1.36
-0.91
-0.05
-0.25
-1.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
811.479

> <PUBCHEM_SHAPE_VOLUME>
222.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$