228769
  -OEChem-09042105573D

 41 40  0     0  0  0  0  0  0999 V2000
   -1.8447   -0.2745    0.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002    1.5899    0.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -0.3876   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3765    0.3949   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8248    0.5067    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6164   -0.5008   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447   -0.3249    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9002    0.3301   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943    0.5561    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5077   -0.1276   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1637   -0.6421    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365   -0.5548   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487    0.3758    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4100    0.2498   -1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5908   -1.1908    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0871   -1.0774    0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9792   -1.0047   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4339    1.0438    0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    1.0541   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    1.1846   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067    1.1295    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5913   -1.1182   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038   -1.1841    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694   -0.9783   -0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712   -0.9933    1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9297    0.9974   -0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9169    0.9622    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592    1.1907   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    1.1932    1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8004    0.7682    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8728   -1.5412   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2549   -0.9138    1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1536   -1.2108    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0423    0.0593   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1674   -1.1798   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0815   -0.6022   -2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3851    0.5743   -1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087    1.0726   -1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3541   -2.1061   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6947   -1.4517    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5618   -0.8247   -0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
228769

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
64
19
106
76
7
13
93
172
231
119
39
154
149
10
112
12
87
144
128
45
2
223
213
8
111
29
164
162
210
157
6
14
129
147
34
37
56
199
30
124
36
194
127
201
205
103
200
96
221
31
67
211
212
209
68
184
225
65
118
192
177
117
122
25
4
58
97
138
193
20
230
116
134
190
226
219
59
94
22
69
121
16
5
189
125
208
70
197
43
170
75
33
91
53
227
23
108
66
9
152
11
171
198
28
155
229
215
141
41
135
21
24
86
101
100
80
174
220
17
181
49
110
73
81
145
195
123
179
175
62
137
113
105
206
214
203
44
38
167
150
202
120
26
130
55
180
178
88
50
57
18
207
32
161
163
90
78
77
173
89
160
3
196
63
72
40
52
83
218
74
185
182
139
222
102
15
217
204
148
153
61
132
98
48
92
82
79
146
188
224
35
27
166
168
42
186
176
104
109
169
71
47
143
115
107
114
228
142
85
51
158
151
84
183
99
60
191
216
159
126
95
136
131
46
187
156
140
54
133
165

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.06
13 0.66
2 -0.57
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
00037DA100000001

> <PUBCHEM_MMFF94_ENERGY>
4.6318

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.386

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 18338798902112009774
10968037 39 18335139799979984363
11089746 13 15213020466005939599
11315181 36 18260271858400533249
12091667 2 17560802126227280457
13073987 5 16199883760604923274
13288520 33 18202002140718001345
13533116 47 15213285414724455824
13964095 4 17167578284705423262
14123256 10 18411138034753858162
1420 363 18060703900530537943
14251718 22 18410575084663078923
14251764 18 16917065577646228036
14251764 46 14261351353802542940
14729087 3 10737279160643769391
15048467 5 8070029960624010682
155225 1 12035714411776693815
15716309 27 16989126456695873078
17093844 174 11386374754768548141
17834072 8 17821729442369960056
17834076 25 13334735734460088586
18006028 8 18343301470593197224
19489759 90 18114183025298621825
20281389 69 9511464407666374446
20621476 66 9439404639857705251
21130983 4 9727630610159078314
21150785 3 17675924308979919862
21267235 1 18341618134990711665
21315763 28 18411983547123053888
22224240 67 16486969601472083126
22896161 15 18343302591463240130
23035841 295 15769774658767790662
23402539 116 18201719544533533617
23521765 1 18342177769682905058
23559900 14 18338794640654613369
28498 318 12757140274348091152
33532 11 16343710890247172470
33684 2 18113617884785142627
42788 4 17603304864415691949
4463277 17 9151172048125464914
57583515 80 16442783522521204280
8209 1 18186521012324139746

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
22.59
0.99
0.81
22.73
0.07
-0.23
-4.64
-3.13
-0.8
0.07
-0.95
0.07
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
542.15

> <PUBCHEM_SHAPE_VOLUME>
189.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$