17769181
  -OEChem-04242400053D

 38 37  0     1  0  0  0  0  0999 V2000
    2.7929    1.6433   -0.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240    0.6164    1.6491 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9198    0.0581   -0.4144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5038    0.5318    0.1452 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1311   -1.5011   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124   -0.1238   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136    0.4610   -1.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1102    0.2056   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569    2.0674    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990    0.7750    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976   -2.0000   -0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356   -2.0364    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1899   -0.2602    1.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405   -0.4371   -0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352    0.2516    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3841   -2.0019   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972   -1.2131   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082    0.1818   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -0.1260   -2.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231    0.3001   -2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974    1.5216   -2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746    1.2884   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    2.4494   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192    2.5786    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    2.3771    0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3236   -1.5427   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797   -3.0864   -0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6373   -1.7866   -1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233   -1.7154    1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9634   -3.1330    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -1.7629    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9283   -1.3194    1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273    0.3204    2.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2052   -0.1298    1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1598   -1.5293   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2104   -0.1013   -1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2184   -0.1658   -0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411    2.0806    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 38  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  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
M  END
> <PUBCHEM_COMPOUND_CID>
17769181

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
10 0.66
2 -0.57
3 0.06
38 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
010F22DD00000001

> <PUBCHEM_MMFF94_ENERGY>
37.9228

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.756

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18114456850790859276
107287 299 18411705408396805523
11806522 49 18337954489496502502
12382932 28 18336545014405382171
12491281 212 16557928821446993321
12932764 1 18130801027245937997
13296908 3 18411420583941631501
14817 1 17252875360684244118
15775835 57 18272936046219219367
161256 15 18341611460658889452
16945 1 18201994473484238988
18186145 218 17458349607086842973
20201158 50 17967810544446440227
20279233 1 17748825224626694499
20645477 70 18340481189013682903
20653091 64 18197219152951035488
20711985 344 17534058571534409333
21501502 16 18200601267566043441
21524375 3 17201626986116837752
21730867 7 18410009940134460703
23552423 10 18262240997668174541
23557571 272 17313377925012023733
2748010 2 18267294335792569917
3248919 1 17821733836374815509
581208 293 18411130359742115855
7364860 26 18202561748548744870
8030462 33 18335994073275374973

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.4
1.96
1.43
5.53
0.22
0.02
0.83
-0.17
-1.51
0.18
-0.15
0.09
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
520.265

> <PUBCHEM_SHAPE_VOLUME>
173.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$