53481450
  -OEChem-04242421353D

 55 54  0     1  0  0  0  0  0999 V2000
   -1.3368    0.3601    2.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9403   -1.0697    0.9168 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156   -0.8354   -1.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -2.1880   -1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236   -2.2977    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8773   -1.5981   -2.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -2.9717    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1834   -2.3447   -2.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308   -3.1534    2.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178    1.4679   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9359    2.7288    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498   -1.9270   -1.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455   -0.5773   -0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163    0.6942    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539    3.5519   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740    0.6644    1.5305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9363    2.3495   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051   -0.6839    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255    3.3824   -1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513   -0.1375    1.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424    2.1538    1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523    2.9059    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685   -0.4747   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397   -3.1864   -1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -1.5768   -1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119   -1.2939    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830   -2.8589    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186   -1.5258   -3.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796   -0.5623   -1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5993   -3.9538    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   -2.3778    0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640   -3.3423   -2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -3.7807    2.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848   -2.1876    2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074   -3.6344    2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904    1.7540   -1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682    0.8021   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    3.3665    0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    2.4554    0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087   -2.5921   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889    0.0791   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3481   -0.0778   -1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459    1.3653    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376    0.3158    1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437    4.3188   -1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615    0.2548    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186    2.0327   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635    1.4659   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9345   -1.2145    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385    4.0317   -2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8080   -0.2567    2.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8270    2.6587    2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905    3.9670    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942    0.8442    2.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4437   -1.8286    0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  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 12  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 14  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 15  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 13 18  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 23  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 19  2  0  0  0  0
 15 45  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  2  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>
53481450

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
214
45
135
209
139
5
193
19
176
78
147
145
195
32
116
2
131
217
55
65
41
157
164
125
107
93
206
26
10
179
219
169
56
165
211
221
101
220
216
129
126
39
189
98
218
123
61
198
224
114
229
170
158
12
103
181
9
186
85
146
18
227
163
155
178
86
138
60
81
230
180
37
166
124
149
95
185
25
110
54
203
33
137
128
16
175
202
182
99
152
6
213
194
72
144
34
76
51
88
134
172
154
167
197
150
57
191
153
156
74
42
171
148
132
104
100
120
174
7
212
40
192
122
49
105
226
190
130
46
35
113
14
225
31
205
70
13
121
15
208
133
90
200
94
80
92
204
27
188
96
159
17
168
62
50
140
228
127
24
22
21
141
43
187
199
87
109
162
215
83
68
58
117
183
75
3
196
66
222
118
115
161
69
143
44
102
151
11
177
160
106
210
23
112
119
64
77
136
79
84
207
52
29
20
48
28
184
71
73
30
67
47
201
59
4
8
63
142
97
91
82
38
173
108
36
89
111
53
223

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.68
11 0.14
12 -0.29
13 0.28
14 0.06
15 -0.29
16 0.56
17 0.28
18 -0.29
19 -0.29
2 -0.65
20 -0.29
21 -0.29
22 -0.29
23 0.66
3 -0.57
32 0.15
40 0.15
45 0.15
49 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 10 11 14 15 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>
03300FEA00000001

> <PUBCHEM_MMFF94_ENERGY>
15.0538

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.653

> <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 18342740723409177940
12156800 1 17403956783465906281
12422481 6 18197808555988218393
12539773 59 18130523962947329585
14251751 93 18200875067673469098
14840074 17 18342469131621616145
20600515 1 17400029491525103792
20905425 154 17831031134657958944
21315764 21 17902202818819321901
35225 105 16961578416131841927
445580 44 18192688129989161256
445580 8 18200610175802605265
469060 322 18336529578139959034
7064713 232 17775017755899995161

> <PUBCHEM_SHAPE_MULTIPOLES>
455.72
7.18
4.94
2.3
4.12
1.81
0.49
-2.21
0.4
1.23
-0.56
-1.39
-1.13
-2.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
860.353

> <PUBCHEM_SHAPE_VOLUME>
279.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$