5283175
  -OEChem-04262405173D

 56 55  0     1  0  0  0  0  0999 V2000
   -0.3799   -2.7745   -1.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2271   -1.6404   -2.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375    2.1984   -2.4762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    1.6411   -3.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716    0.3851    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7043    1.3075    2.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152   -1.1019    1.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7462    2.7908    1.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5453   -1.9971    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929   -3.2867    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7785   -2.9721   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460   -2.4388   -0.4069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2573    3.7129    2.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015    2.0243   -1.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157    2.2974    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381   -2.7194    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985    2.2903   -1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855    2.0147   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980    0.2792    1.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9154   -1.8373    0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3020    1.1530    0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664   -1.1965    1.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420   -2.1346    1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968    2.0044   -2.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1985    0.6529    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503    0.5599    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786    1.0386    2.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310    1.1405    3.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1090   -1.3208    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906   -1.2810    2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7740    3.0680    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    2.9594    0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   -1.8410   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180   -4.3517    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -3.1843    1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1651   -3.5676   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5897   -1.3746   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176    3.4910    3.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128    4.7573    2.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8692    3.6005    3.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701    0.9809   -1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    2.6464   -2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918    3.3541    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346    1.7202    0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460   -3.7638    0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394    1.6470   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788    3.3383   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1185    2.5852   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454    0.4553    1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167    0.6055    2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881   -0.8025    0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682    1.0838    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0509   -1.5251    1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5769   -3.1672    1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095   -1.2213   -2.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804    2.0105   -3.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2 55  1  0  0  0  0
  3 24  1  0  0  0  0
  3 56  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  2  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  2  0  0  0  0
 16 45  1  0  0  0  0
 17 24  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  2  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 23  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  2  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283175

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.28
10 0.14
11 -0.29
12 0.42
15 0.14
16 -0.29
17 0.06
18 -0.29
19 0.28
2 -0.4
20 -0.15
21 -0.29
22 -0.29
23 -0.15
24 0.66
3 -0.65
33 0.15
36 0.15
4 -0.57
45 0.15
48 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.4
56 0.5
7 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 13 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 24 anion
4 14 15 17 18 hydrophobe
5 5 6 7 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
00509D6700000001

> <PUBCHEM_MMFF94_ENERGY>
12.3021

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 18191029095512258536
12539773 59 17838614818252307582
12633257 1 18048040674947816544
12788726 201 17693401213702058248
13965767 371 17687761440975312899
20764821 26 16751842737733036786
21133410 90 17913743258620861533
21860390 5 16694709983265737075
35225 105 17418086624584848720
5282274 181 18194975032301687312
539174 4 18189629400141117303
550186 7 17344932882337921520

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
7.17
5.32
3.14
4.01
0.08
1.94
-0.26
-5.24
-2.77
-0.49
-1.38
-3.03
-2.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
888.404

> <PUBCHEM_SHAPE_VOLUME>
289.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$