53653665
  -OEChem-04242409353D

 41 40  0     1  0  0  0  0  0999 V2000
    2.1246    0.5356    1.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008    1.5367   -0.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    0.1046   -0.4068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2982    0.6012    0.0745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4674   -0.0846   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626   -0.1444   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224   -1.4627   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504    0.5081   -1.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403    2.1332   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313    0.8029    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173   -1.0033    1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278    1.2601    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428   -0.7806   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1363   -2.0033    1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6547   -2.0035   -0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3762    0.3688    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138   -1.1179   -0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879    0.4134   -1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -1.9500   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798   -0.0470   -2.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    0.3227   -2.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746    1.5766   -2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121    2.6457    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    2.5401    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055    2.4489   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137   -1.9948    1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928   -1.1535    1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711   -0.5420    2.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063    1.6203    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900    1.2434    0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252    1.9834   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6546   -1.7931   -1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9051   -0.8499   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954   -0.1915   -1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112   -1.8284    1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049   -3.0919    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494   -1.6057    1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113   -1.5400   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7253   -3.0861   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500   -1.8352   -1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8191    0.9901    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 41  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53653665

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
10 0.66
2 -0.57
3 0.06
41 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
1 9 hydrophobe
3 1 2 10 anion
3 7 14 15 hydrophobe
4 6 11 12 13 hydrophobe
5 3 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0332B0A100000017

> <PUBCHEM_MMFF94_ENERGY>
54.1628

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.729

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17968369139044625404
107287 299 18342460369577089370
12382932 28 18334294279701238929
12423570 1 16090663541189634646
12491281 212 16342878661958459073
12932764 1 17988374714720872693
13296908 3 18341615897681859607
14178342 30 18336269024196672331
15775835 57 18131635599309966431
15852999 172 17749936860731116299
16945 1 17987509480252393304
18186145 218 17749393624777478911
19786989 88 17023198166304627205
20201158 50 18114176458509767707
20279233 1 17603299362995277807
20645477 70 18341888568097270975
20653091 64 18197781007788003624
20711985 344 17679018193030079045
21501502 16 18200035031936182481
21730867 7 18410290311209585294
23419403 2 17254492415417734920
23552423 10 18187373077763708133
23557571 272 17603861217637243117
2748010 2 18338794516232118557
3248919 1 18040439910326891685
549884 4 11383833800465603667
568465 68 18118417364915224369
581208 293 18411410743633648543
7364860 26 18271808978012720062
8030462 33 18409738352515220533
81228 2 18189052010782661389

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
5.65
2.06
1.38
3.97
0.16
-0.02
0.61
-0.16
-0.96
0.21
-0.38
0.16
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
565.405

> <PUBCHEM_SHAPE_VOLUME>
185.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$