2724632
  -OEChem-04192405543D

 47 49  0     1  0  0  0  0  0999 V2000
   -5.2624    2.4757   -0.1035 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676   -0.4786    1.1070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   -1.0199    2.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -2.1932   -1.6773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9571   -2.4416   -0.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9412   -0.8622    0.3961 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -0.0152    1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    1.3115    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941   -0.9720    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    1.1297   -0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777   -0.2714   -0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348   -0.3867    2.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089    2.5648    1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077   -2.3385    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283    2.2063   -1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696   -0.9405   -1.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    3.6494    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022   -3.0123   -0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    3.4717   -0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806   -2.3203   -1.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3478   -1.1834    0.4715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2025    0.0688    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084   -0.8080    1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362    1.0251   -0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245   -1.9812   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1173    3.3222   -1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661    0.0287    2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120   -1.3535    2.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261    0.3718    2.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383    2.7073    2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754   -2.8759    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028    2.0855   -2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135   -0.4198   -2.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8972    4.6438    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6752   -4.0847   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221    4.3311   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886   -2.8663   -2.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4693   -1.8513    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2278   -0.2512    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267    0.5952    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411   -0.6530   -0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6558    0.5268   -1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2248    1.3664   -0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161   -2.7307   -2.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5218    2.6993   -2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6862    4.2550   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0716    3.5613   -1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 26  1  0  0  0  0
  2 12  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  2  0  0  0  0
  4 25  1  0  0  0  0
  4 44  1  0  0  0  0
  5 25  2  0  0  0  0
  6 21  1  0  0  0  0
  6 23  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2724632

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.46
12 0.28
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 -0.15
21 0.36
23 0.78
24 0.23
25 0.66
26 0.23
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.65
41 0.37
44 0.5
5 -0.57
6 -0.73
7 0.29
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 26 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 4 5 25 anion
5 7 8 9 10 11 rings
6 8 10 13 15 17 19 rings
6 9 11 14 16 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0029931800000001

> <PUBCHEM_MMFF94_ENERGY>
67.5716

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.893

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 17976218471542284592
10930396 42 18265880519982671384
11513181 2 18409732902059453605
11720765 8 18266742381535791804
13617811 41 17981308295751202471
14537116 161 18191024491993899517
14950920 106 8357993177357630487
15210252 30 17459206117949828308
15238133 3 17531810130395426400
15475509 35 12128221650348387286
16708801 149 14058657390756439967
17921350 177 18339354154612832805
20775530 9 16195967197018524046
21304303 282 16908036611560878920
21864079 5 18040711481188496593
23559900 14 18131067104416791459
238 59 18124892393487104378
26353 1 18195552319346325566
312425 83 18411142463012632365
340366 18 18271242712423875359
46194498 28 18340496663221401519
5281201 14 18412267250565344547
633830 44 18040151812531924267
7399639 24 17834963344557524771

> <PUBCHEM_SHAPE_MULTIPOLES>
510.46
11.07
4.46
2.08
16.16
2.87
-0.31
0.45
4.93
-0.33
1.64
-0.6
-0.38
1.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
1077.003

> <PUBCHEM_SHAPE_VOLUME>
289.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$