6437114
 OpenBabel05082101313D

 39 38  0  0  0  0  0  0  0  0999 V2000
    2.0549   -0.2521    1.2289 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5221    0.3958   -0.9763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853    2.4354    0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699    1.6926   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781    0.8375    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629    1.9240    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505    1.3323    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918    0.2063    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997   -0.7051   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -1.3127    1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332   -0.0936   -1.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -2.1889   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5766   -2.4184    2.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665    1.0125   -1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585   -2.8657   -1.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619    3.5026    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448    2.3552    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0098    2.0673    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1082    1.9072   -1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    1.6455    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703    2.0507   -0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594    1.2766    1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606   -0.1538    1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300   -0.3281   -1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210   -0.9965    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140   -1.7188    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866   -0.9857   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150   -0.3828   -2.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342   -2.6057   -0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215   -2.4014    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795   -2.0483    3.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -2.7845    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728   -3.2557    2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    0.7604   -2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057    1.1481   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398    1.9696   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363   -2.4807   -1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998   -3.9442   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559   -2.7104   -2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  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
  6  7  2  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437114

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 0.28
11 0.28
12 0.14
2 -0.56
21 0.15
22 0.15
23 0.15
24 0.15
3 0.14
4 0.14
5 0.7
6 -0.29
7 -0.29
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
4 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>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
006238FA00000060

>  <PUBCHEM_MMFF94_ENERGY>
20.1695

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.336

>  <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 18186803543715118773
11321824 6 18198599130396729295
121448 382 18262527017010571288
12202030 40 16630522981296072031
14251711 518 18339349890063975459
14251745 187 17775292637864458495
14817 1 12487099062207525843
15279307 12 18262523593478336241
15375462 175 18129665171378063049
16752209 62 18270953554019652085
19930374 2 16242908479159474898
20645476 183 18261117335782308133
20871999 31 18272660047400158245
21634736 98 18194409015815696988
232386 152 18197478676075589880
23402539 116 18260837055033456764
23532345 88 17604987009832046016
23559900 14 18060148596626492140
23598291 2 17898013438534972228
23598294 1 18342176683066936611

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
5.37
3.19
1.75
0.97
1.39
-0.19
-0.9
2.03
-1.97
-0.23
1.59
1.13
-1.89

>  <PUBCHEM_SHAPE_SELFOVERLAP>
549.298

>  <PUBCHEM_SHAPE_VOLUME>
187.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
