53481471
  -OEChem-04192415413D

 55 54  0     1  0  0  0  0  0999 V2000
    0.8770    0.8285    2.9054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6414    0.8413    1.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0528    0.5101   -0.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332   -2.6934   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267   -2.4408   -1.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277   -1.7435    0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291   -3.4270   -2.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513   -2.0025    2.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619   -3.1338   -4.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847   -1.4116    2.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950   -0.4189    2.2256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7031    2.1301   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935    3.0144   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6055    1.8344    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182   -0.9152    2.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    3.3188   -1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    2.2488   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369   -0.8651   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713    2.9775   -1.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1957   -1.1164    1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170    1.4038   -1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580    0.0747   -0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112    0.9860    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9287   -3.7232    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509   -2.6497    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173   -1.4189   -1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109   -2.4914   -1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4136   -1.8788    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535   -0.7079    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561   -3.3696   -2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -4.4508   -2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516   -2.7188    2.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2394   -2.1261   -4.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0541   -3.8479   -4.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387   -3.2133   -4.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -1.6582    3.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3491    1.1811   -1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993    2.6099   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605   -0.1977    1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704    3.9768    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436    2.5809    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9730    2.7832    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335    1.3225    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731    3.8662   -2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567   -1.1206    3.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469    1.6321    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596    2.9906    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7671   -1.8250   -0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064   -0.5299   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253    3.2857   -2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.4902    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2969    1.9357   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5401   -0.3784   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237    1.4418    2.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4329    0.3066    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 54  1  0  0  0  0
  2 23  1  0  0  0  0
  2 55  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  2  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  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 16  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 23  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 20  2  0  0  0  0
 15 45  1  0  0  0  0
 16 19  2  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  2  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53481471

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
90
157
65
142
87
164
59
1
134
114
128
28
186
100
133
181
42
50
13
108
182
121
17
124
7
165
105
45
194
122
152
151
103
9
38
156
31
137
138
190
112
193
221
192
10
150
82
97
101
211
3
40
64
189
209
159
75
98
125
140
168
95
88
118
37
148
27
43
169
33
188
111
77
83
158
62
180
220
18
26
14
15
161
187
99
8
68
11
61
185
55
205
175
219
196
206
71
20
130
176
136
107
56
179
74
52
116
144
60
49
86
57
6
131
12
163
84
92
44
46
183
198
173
94
5
115
191
29
102
215
85
155
197
81
184
213
48
160
178
78
63
113
199
106
203
212
70
30
204
143
89
24
154
216
73
22
91
76
120
109
208
110
79
201
119
170
200
104
207
132
32
177
149
51
21
36
145
195
25
41
54
58
202
72
147
34
117
135
47
153
172
141
210
127
93
174
16
69
171
80
35
214
166
217
162
126
67
129
66
146
167
19
4
39
96
53
218
139
23
123

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.68
10 -0.29
11 0.56
13 0.14
14 0.06
15 -0.29
16 -0.29
17 0.28
18 0.28
19 -0.29
2 -0.65
20 -0.29
21 -0.29
22 -0.29
23 0.66
3 -0.57
32 0.15
36 0.15
44 0.15
45 0.15
50 0.15
51 0.15
52 0.15
53 0.15
54 0.4
55 0.5
6 0.14
8 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 9 hydrophobe
3 2 3 23 anion
4 12 13 14 16 hydrophobe
5 4 5 6 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
03300FFF00000002

> <PUBCHEM_MMFF94_ENERGY>
14.2299

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655

> <PUBCHEM_SHAPE_FINGERPRINT>
10816530 23 17916031346223100376
11578080 2 17558275589993166016
12156800 1 17482522576123894656
17492 54 17968108481637501636
20905425 154 17396694290205262928
21857420 4 16836231823323982047
35225 105 16687309342577567062
445580 8 18264758862332339669
6287921 2 17842570548009671799
6438718 38 18337961181208231448

> <PUBCHEM_SHAPE_MULTIPOLES>
455.72
5.81
4.79
3.63
1.86
0.82
0.86
2.88
-0.23
0.94
3.77
0.06
-3.99
-1.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
861.024

> <PUBCHEM_SHAPE_VOLUME>
279.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$