1757003
  -OEChem-10271507473D

 34 33  0     0  0  0  0  0  0999 V2000
    5.0983    1.0514   -0.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095   -0.1969    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216   -0.1154   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    0.3566    0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460   -0.7937   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118   -0.2381   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332    1.8302   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242   -0.3603    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1033   -0.9792    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9027    1.2442    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670    0.1240    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -0.6759    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9028   -0.1348   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0457   -1.1120   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8666    0.3412    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328   -1.2447    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532    0.9227   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314   -0.6137   -1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328   -1.8711   -0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054    2.3337    0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356    2.3437    0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    1.9890   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425   -1.4227    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9914   -2.0470   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8768   -0.5832   -0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4464   -0.8804    1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374    1.7470    0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4654    1.7249   -0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4317    1.4321    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968    1.1695   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585   -1.7299    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6976   -2.1407   -0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7594   -0.8995   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5359   -1.0117    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1757003

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.14
11 -0.15
12 -0.14
13 0.49
14 0.06
19 0.15
2 0.14
23 0.15
3 0.14
30 0.15
31 0.15
4 -0.28
5 -0.29
6 -0.28
7 0.14
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 7 hydrophobe
3 6 9 10 hydrophobe
4 2 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
001ACF4B00000002

> <PUBCHEM_MMFF94_ENERGY>
18.6445

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

> <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 16588029042952298292
114248 4 16732700553778498487
12236239 1 18411984658649152009
124424 183 15410890782365243779
12714333 28 13839980019416420319
12815109 37 18272369771723721102
13288520 33 18411699894455304463
13533116 47 17168417165676867122
14123238 8 15791448223089196731
1420 363 17894353280247999035
14251718 22 18409730672834146257
14251731 8 18131349700596023229
14251752 14 18188766141536877093
14251764 18 18273218599791793137
14251764 46 18335136492422714714
14573314 32 16486702376416307325
15242433 33 18413387639765603638
17834072 33 18272651276665144944
17834072 8 18343013372945636837
17834076 25 18186238428992756642
187816 3 17676489440734438856
19489759 90 14189577425385929187
200 152 18411416198685128640
20612939 158 17895198852045493989
20621476 66 18058740083503330569
20645477 56 14562532890128806410
20645477 70 18188206499457756402
20767249 213 10881403131737685495
21267235 1 18410296934835152211
23035841 295 18410011030972043690
23402539 116 18411978048720753421
23536379 177 18410575067488536619
23557571 272 18270967838959715300
2916195 48 11602826821552276878
351380 180 9871748000783121247
366044 4 8646767798437311144
42788 4 18409448085260510722
4463277 17 18411981364388305841
542803 24 18334295366090548676
68521 5 18411137991783586449

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
15.49
1.29
0.71
2.82
0.44
-0.01
-3.79
-0.79
-0.23
-0.02
-0.14
-0.02
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
533.671

> <PUBCHEM_SHAPE_VOLUME>
175.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
