229888
 OpenBabel05082101313D

 42 42  0  0  0  0  0  0  0  0999 V2000
   -1.1935   -1.6984    0.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6471   -2.4802   -1.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1101   -0.2146    0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -0.4337    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4442    1.1338   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658   -1.7988    1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9549    1.3385   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609   -2.0584    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2911    2.6629   -0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044   -2.1072   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3798   -1.2416   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596   -1.7202   -1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115    0.1502   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623    0.3281    1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896    1.2585   -1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915    1.6141    1.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5187    2.5446   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4696    2.7223    0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416    0.3591    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732   -0.3536   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5422   -0.2620    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667   -1.0212   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042    1.9434    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9950    1.1866   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488   -2.5893    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6793   -1.8548    2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4009    0.5223   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4070    1.3116    0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910   -1.2676    1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5684   -3.0164    1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3763    2.7892   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815    2.7071   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    3.5037   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654   -1.9281   -0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9746   -1.2746   -1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908   -2.7435   -1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -1.0686   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016   -0.5265    1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265    1.1325   -2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3531    1.7527    2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5790    3.4077   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920    3.7237    1.1595 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>
0003820000000005

>  <PUBCHEM_MMFF94_ENERGY>
19.4522

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.384

>  <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18342453781461364580
10871710 139 18411694405165470429
11615756 256 18058161722737317075
12390115 104 17823145682546482554
12596602 18 17458617956121310138
13177829 73 18411131451344232760
13828863 39 18269573679706395521
13994607 96 18334863865242209995
14251757 17 17203343194992272876
14251764 38 17613706025741315357
14251764 75 18197788691353667081
14713325 29 18267875058431912522
15163728 17 18272662237849147590
15183329 4 18272375261530838670
15342168 16 17984983692318072689
17780758 139 10665216069195025406
17834072 32 18267581317154626745
21864079 5 18337105666192675171
22956985 138 15949382395727060107
27216 239 18264209119793347627
2838139 119 18411418449664879012
312425 54 10737548550104333476
38570 142 18262250945355867934
57483677 103 18410006641473106658
57724786 102 18052543166589720913
6034566 193 18129105516097789417
6299153 45 18263068960885291554
633830 44 18334852771568992074
7808743 9 18413106169136347938

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
12.76
3.56
1.4
20.03
0.64
0.15
12.94
-1.81
0.02
-0.3
-0.89
-0.09
-2.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
704.395

>  <PUBCHEM_SHAPE_VOLUME>
214.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
