229888
  -OEChem-09042108373D

 42 42  0     0  0  0  0  0  0999 V2000
   -1.7307   -1.6476   -0.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966   -3.3423    1.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501   -0.4666   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -1.6193   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323   -0.0934    0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340   -1.9693   -1.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6202    1.0798    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098   -3.1003   -0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5751    1.4757    1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848   -2.7486    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588    0.0534    0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5925   -1.1718    0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429    1.1995    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886    2.1360    1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503    1.3219   -1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2422    3.1949    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036    2.3809   -1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496    3.3173   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448   -2.5014   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066   -1.3338    0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048   -0.7497   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386    0.4073   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572   -0.9605    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753    0.1711    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -1.0762   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788   -2.2761   -2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984    1.9437   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980    0.8129   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672   -3.9959   -0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643   -3.3730   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2012    2.3154    0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0263    1.7811    2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2334    0.6428    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0724    0.3751    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534   -0.2096   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907   -0.9213    1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3045   -1.9619    1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643    2.0499    2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175    0.5989   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656    3.9237    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190    2.4756   -2.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897    4.1413   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  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 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  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 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
229888

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 0.66
11 0.14
12 0.28
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.57
38 0.15
39 0.15
40 0.15
41 0.15
42 0.15
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 9 hydrophobe
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe
6 13 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0003820000000001

> <PUBCHEM_MMFF94_ENERGY>
18.7584

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.384

> <PUBCHEM_SHAPE_FINGERPRINT>
11221954 11 18198347243117379126
11578080 2 13252867143367039763
11595378 159 18117816993507904232
128993 33 17399538735497515093
14081887 123 18411698820423615916
14251764 38 18197209248867422178
20621476 13 16750993919299748316
238 59 17617355308922447957
3524813 1 17987516073296212098
526903 126 18267866082118484085
5282940 2 17395588637033334172
57091435 65 17040923633573946264
574716 61 13182166496711349584
8050 44 18049163263566859247

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
7.34
4.79
1.34
13.36
0.84
0.15
-4.46
-2.63
-2.09
-0.02
-0.23
-0.09
1.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
704.398

> <PUBCHEM_SHAPE_VOLUME>
214.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$