52921900
  -OEChem-04262417013D

 56 56  0     1  0  0  0  0  0999 V2000
   -4.6643   -0.3814   -0.4583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2358   -2.8656   -1.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6807   -3.4713    2.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825   -1.3602    2.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6450    0.4669    0.0860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4622   -1.0200   -0.0090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0020    1.1099    1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320   -1.6272   -1.1035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7754    1.3732    2.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673    2.3272    1.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788   -1.9108   -0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482    2.5373    2.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238   -1.4479   -1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629    3.4393    1.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424   -0.5429   -2.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221    0.8993   -2.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    1.7121   -2.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    1.2811   -2.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1494    0.1003   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3366   -0.3118    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545    2.0935   -1.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472    1.5674   -0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146   -1.8079    0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820   -2.1606    2.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418    1.1242   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127   -1.6218    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7094    0.4860    1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5145    2.0580    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266   -0.9827   -1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839    0.4189    2.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214    1.7924    3.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499    3.2905    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251    1.9260    0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742   -2.5585    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8664    2.9645    3.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811    1.5699    2.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1461   -2.6735   -1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757   -1.7279   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229    3.5804    2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    4.4258    1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327    3.0193    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171   -0.7898   -3.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007   -0.7352   -3.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027    1.3043   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.7523   -1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693    0.2109   -2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    1.4636   -3.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2086   -0.1175   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977   -0.5271   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866   -0.0261    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6870    0.2527    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616    3.1692   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340    2.2328   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4528   -2.0933    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425   -2.3807    0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304   -3.6917    3.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 37  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
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  2  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  2  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 18 21  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 23  1  0  0  0  0
 20 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
 23 24  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52921900

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.3
11 -0.29
13 -0.29
15 0.28
16 -0.29
17 -0.29
18 0.28
19 0.14
2 -0.68
21 -0.29
22 -0.29
23 0.06
24 0.66
25 0.1
26 0.1
3 -0.65
34 0.15
37 0.4
38 0.15
4 -0.57
44 0.15
45 0.15
5 -0.05
52 0.15
53 0.15
56 0.5
6 -0.05
7 0.09
8 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 24 anion
4 19 20 22 23 hydrophobe
4 7 9 10 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0327862C00000001

> <PUBCHEM_MMFF94_ENERGY>
16.6847

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.73

> <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 17823147863587989634
11578080 2 17975939293808717205
12539773 59 18410567396825152135
12596602 18 18266185100342706367
13402501 40 16056884598026560912
13726171 33 17630633268853561808
13947920 24 16413814780687276152
14081887 123 17273438100619185069
14251757 17 14620517753159290442
14251764 3 15554441860387481484
21427221 339 18336554815214686094
3052486 1 17917163722818981273
3493558 16 16552303466773174686
35225 105 17702368564540299220

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
8.05
3.83
3.57
1.25
2.44
-1.21
-0.52
-1.02
2.69
-1.37
-4.67
-1.11
-2.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
904.061

> <PUBCHEM_SHAPE_VOLUME>
285.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$