25457
  -OEChem-05122406223D

 52 52  0     0  0  0  0  0  0999 V2000
    4.4849    1.8392   -0.1875 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6558    2.3079    1.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4704    2.5735   -0.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    1.8992   -0.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531    0.0224    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4858   -0.0503   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9019   -0.2019   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8092    0.0859    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243   -0.1960    0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0366   -0.0668   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6392   -0.4852    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3601    0.0897    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541   -0.4600    1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5930   -0.1219   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1473   -0.8257    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9126    0.0623    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381    0.1489   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1063   -0.1467   -0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5198   -2.1621    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282   -0.2206   -0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7098   -2.5314   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139   -1.5607   -0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360    1.0004    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604   -0.7261    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4183    0.7356   -1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759   -1.0091   -0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387   -1.1641   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713    0.5672   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8532   -0.6721    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419    1.0644    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928    0.7825    1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813   -0.9400    1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0087   -1.0532   -0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9898    0.6787   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630   -1.4954   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332    0.1651   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4021    1.0912    0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3884   -0.6275    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    0.4931    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806   -1.1863    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5544    0.5815   -1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5574   -1.1308   -0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9681   -0.6480    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9585    1.0701    0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0399   -0.0112   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0953    0.5708   -1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1050   -1.1570   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9013   -2.9283    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7785    0.5095   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0100   -3.5749   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4405   -1.8487   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5684    2.2346    1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 17  1  0  0  0  0
  2 52  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  2  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  2  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25457

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.49
13 0.14
15 -0.14
17 -0.01
19 -0.15
2 -0.68
20 -0.15
21 -0.15
22 -0.15
3 -0.65
4 -0.65
48 0.15
49 0.15
50 0.15
51 0.15
52 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
4 1 2 3 4 anion
6 15 17 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000637100000001

> <PUBCHEM_MMFF94_ENERGY>
24.1718

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18202563973974819799
11135609 127 18271802493039884360
11607047 191 17914876868738053584
11638347 137 12319739154970233175
12089408 11 18060137649123937313
13533116 47 18342458145148150448
14251764 18 18131634487720623577
14251764 46 18202282489675113895
14933364 13 18260268542907099317
150020 25 17894916231124560635
15152005 1 17411349711180350382
15510794 2 18259990388721311347
16120349 18 18409728474317312445
1754911 235 18186234027695744479
20157964 124 18407760348250327234
20554085 129 15430033271014754729
21095086 128 18202280300207027303
21315759 40 17703792505402571379
21315763 28 18341332211124130073
21360442 33 18116146675989456634
21360442 67 18187085048726063387
21362267 313 11963652398031976605
221357 26 18261394417128800628
23523788 1 17687431622644317738
246663 6 17846498119861866067
5283156 175 18060138726469716571
59520757 100 15913036677407677981
59521099 67 18131349713914469016
59682541 52 18408608041603384634
67123 10 18334294280671916407

> <PUBCHEM_SHAPE_MULTIPOLES>
438.99
32.48
2
0.98
101.37
0.6
-0.07
-3.12
7.51
-6.92
0.15
-0.59
0.14
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
846.534

> <PUBCHEM_SHAPE_VOLUME>
266.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$