5352768
 OpenBabel05082101313D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -1.5620    0.3772   -0.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8498   -0.4930    1.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664   -0.7146   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557    0.1117   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1614    0.0191    0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -0.6256   -1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    1.3342    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476   -1.8759   -1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618   -1.8813    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940   -0.6120    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8637    1.6898    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870    2.6703   -0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -1.6485    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634   -0.9938   -0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751    0.4754    0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182    1.0093   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    0.2074    1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995   -0.6370    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518    0.0147   -2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274   -0.9544   -2.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458    1.7413    1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2154    1.1941   -0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9266    2.0835    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016   -2.8200   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424   -2.8037    0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753    1.6963    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474    1.9731    1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0284    3.6835   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838    2.6737   -1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814    2.3847   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  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 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  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
 11 12  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>
5352768

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 0.71
11 0.28
2 -0.57
24 0.15
25 0.15
6 0.14
8 -0.29
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 7 hydrophobe
5 3 4 5 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0051AD400000007B

>  <PUBCHEM_MMFF94_ENERGY>
26.2806

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18341900718643913066
13024252 1 17458892834044292191
14817 1 9273176215868883983
15775835 57 18202286935092547786
16945 1 18335151907012964863
19766037 51 8429731955651474560
20511035 2 17973459701645436871
20653085 51 17773874203418817406
20711978 78 11172779253911917151
21061003 4 14345799318788717452
21524375 3 18046898282366849133
220403 375 18267016150802733087
22959321 28 18263088876074025648
2306618 200 17917139602435231650
23211744 41 18198913517349048831
23402539 116 18340193177080838959
23419403 2 14136065031874991159
25610 171 18043840648030546617
2748010 2 18195544600715133815
54338 74 18124592243597016743

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.56
2.39
1.36
5.31
0.98
0.17
2.18
1.43
-1.62
-0.63
-0.49
-0.23
0.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
440.392

>  <PUBCHEM_SHAPE_VOLUME>
146

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
