5367681
 OpenBabel05082101313D

 33 32  0  0  0  0  0  0  0  0999 V2000
   -1.0342    1.4110    0.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170    0.7561   -1.8779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2079   -1.2774    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468   -0.2406   -0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682   -2.1539    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333   -0.5725    1.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462    0.6739   -0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423    2.3538    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682    1.6213    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772    0.5957    1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838   -0.5316    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545   -0.9107   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275   -1.7250   -1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006   -1.9143    0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2419    0.3778   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4657   -0.7561   -1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670   -1.6009    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062   -3.0139    0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095   -2.5370   -0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1416   -0.1874    1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8711    0.2324    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683   -1.2971    2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    2.8760    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1047    3.1014   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028    1.2108   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610    2.3731    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602    0.7973    2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839   -1.2176    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -0.0345   -0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8429   -1.5079   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -2.0265   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -1.1549   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029   -2.6431   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  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
M  END
>  <PUBCHEM_COMPOUND_CID>
5367681

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.29
11 -0.29
12 0.14
2 -0.57
27 0.15
28 0.15
4 0.06
7 0.66
8 0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 2 acceptor
3 3 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051E78100000064

>  <PUBCHEM_MMFF94_ENERGY>
19.2539

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
14817 1 14600145928700111895
15775835 57 17459742627757169802
15881359 60 17838295873885863326
16945 1 17683792586018787793
17990270 104 18265886046059571504
19766037 51 18199768997788758022
20201158 50 18338782477354553950
20645476 183 17399253953601929180
20711978 78 18198896109672609064
20711983 138 18339636733480475490
20711985 344 17822561716637379157
21061003 4 18272652342228263746
21922407 69 16199004297073004568
22713034 7 17913191337568066838
22721475 48 18410013238701076906
22802520 49 17912370831648786406
2748010 2 18337376210440720249
576247 118 18267606678841408106
598444 67 17551818926743458759
66348 1 18122332493751263890
81228 2 18053085251566359056

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
3.86
2.33
1.48
0.83
0.33
-0.05
-1.75
0.41
0.3
-0.13
-0.25
-0.07
0.66

>  <PUBCHEM_SHAPE_SELFOVERLAP>
479.962

>  <PUBCHEM_SHAPE_VOLUME>
159.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
