54281757
 OpenBabel05082101323D

 30 29  0  0  1  0  0  0  0  0999 V2000
   -1.7750    0.7784   -1.0552 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026   -0.6044    0.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078   -2.6940   -0.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961    0.5880   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042   -0.6864   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    0.0014    0.5738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6221   -1.4620    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939    1.8277   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8129    0.7329    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044   -1.6877   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423    0.8050    1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4773    2.4011   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768    0.5012   -0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1556    0.0227    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305   -1.5604   -0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008   -0.8072   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463   -1.8616    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3719   -2.0608    0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    2.0517   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658    1.7028   -1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425    2.7051   -0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729    0.8423    1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273    1.6138    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3363   -0.1414    1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419    1.1381    1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578    0.2305    2.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126    1.7038    1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911    2.9519   -1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132    2.9809   -0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644    2.3089   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  1  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
54281757

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.46
10 0.66
12 0.23
2 -0.43
3 -0.57
5 0.28
6 0.23
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 12 hydrophobe
1 3 acceptor
3 4 8 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
033C461D00000053

>  <PUBCHEM_MMFF94_ENERGY>
24.6015

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 16831220386257103074
10149128 76 18264202526312004157
14251711 518 17898576637776013868
14614273 12 18127969921853069102
14817 1 9525923990271820337
15276787 5 16371559268197957984
15775835 57 18189629408689120028
16945 1 18187087286197373283
21028194 46 18412827958223973379
21524375 3 18262505988628877581
21947302 44 17972594381910139877
220403 375 18336818693773798771
23211744 41 18188502280511262835
23419403 2 15750288838648436035
2748010 2 18339653243308420038
369184 2 17096640096562817339
5084963 1 18337965553142183890
54338 74 17831857228272318422
81228 2 17910396421976374274

>  <PUBCHEM_SHAPE_MULTIPOLES>
239.07
4.09
2.52
1.31
1.61
0.41
-0.42
-2.23
-0.35
-0.91
0.8
-0.12
-0.27
0.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
432.231

>  <PUBCHEM_SHAPE_VOLUME>
155.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
