57812803
  -OEChem-05122406483D

 34 34  0     1  0  0  0  0  0999 V2000
   -3.2040    1.0152    1.5710 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7275    1.3053   -0.3858 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371    1.5970    0.7193 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2462    3.3441   -0.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3806   -3.4211    0.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807    2.0024   -1.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8179   -2.4450   -1.6380 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3081    0.8315   -0.9902 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455   -0.8395    0.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025   -0.2107   -0.4697 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6796   -2.1865   -0.0188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184    1.0411    0.2858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5091   -1.2465    0.4325 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7074   -0.6749    1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    1.2550    0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2461    2.1478   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9051   -2.4070   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531   -0.1041    1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6804   -0.7272   -0.1380 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1265   -0.2769   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155   -1.5689    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935   -0.4735   -0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6121   -0.6498    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251   -1.2327    2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    0.4426    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    2.1984    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711   -0.6867    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135   -0.0803    1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841   -0.4941   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4575    4.0837   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6482   -4.1935   -0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0916   -2.5988   -0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194   -2.5266    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2491    1.1073   -1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 16  1  0  0  0  0
  4 30  1  0  0  0  0
  5 17  1  0  0  0  0
  5 31  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 20  1  0  0  0  0
  8 34  1  0  0  0  0
  9 20  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 19  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57812803

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.46
10 -0.9
11 -0.99
12 0.56
13 0.33
14 0.23
15 0.23
16 0.66
17 0.66
18 0.23
19 0.33
2 -0.23
20 0.66
22 0.36
3 -0.23
30 0.5
31 0.5
32 0.36
33 0.36
34 0.5
4 -0.65
5 -0.65
6 -0.57
7 -0.57
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 10 cation
1 10 donor
1 11 cation
1 11 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 4 6 16 anion
3 5 7 17 anion
3 8 9 20 anion
4 2 3 15 18 hydrophobe
5 1 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0372274300000001

> <PUBCHEM_MMFF94_ENERGY>
25.9451

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.293

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17346307138601528688
10616163 171 18413110546014289398
10968037 57 18271246122459135779
11552529 35 17917710244374601026
12500047 106 18266452114412899036
12553582 1 18261949768746862619
12616971 3 17968103001971024728
12633257 1 17631752554857959889
14251751 93 18335139752550753946
17780758 139 17917714582776711226
19141452 34 18412832391083923337
20775530 9 18049716614221576731
21709351 56 17967536740771872340
23402539 116 17168427065676762264
23559900 14 18340193198033962056
58051976 100 18342176691118703601

> <PUBCHEM_SHAPE_MULTIPOLES>
377.96
10.79
3.32
1.31
17.85
1.06
0.16
4.45
-0.15
-3.97
0.73
-1.03
-0.27
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
725.792

> <PUBCHEM_SHAPE_VOLUME>
232.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$