62218
 OpenBabel05082101303D

 26 25  0  0  0  0  0  0  0  0999 V2000
    2.9747    1.2852   -0.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1308   -1.1727    0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083   -0.1771   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681   -1.2855    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2976   -0.0373    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743    0.0421    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9671    0.9761   -0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    0.2333   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154    1.0035    1.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8306   -0.8676   -1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821   -2.1626    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192   -0.9214    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919   -0.5276   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633    0.8200   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -1.6811   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -2.0134    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7946   -1.0081   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300    0.2795    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178    1.9675   -0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0322    1.0564   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761    0.6778   -1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618    0.9045    1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    1.9512    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1687   -0.9620   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003   -1.8122   -0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338   -0.6174   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  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  9  2  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62218

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.06
22 0.15
23 0.15
4 0.14
6 -0.12
8 0.49
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 7 hydrophobe
1 9 hydrophobe
5 2 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000F30A00000075

>  <PUBCHEM_MMFF94_ENERGY>
13.6235

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 17530966860927560885
10219947 1 11097856306538457075
11031198 65 18409448064170965027
12932764 1 18341883109293966635
13549 16 17632297822410014965
13705890 14 17418089940246808111
14325111 11 18259983786322283883
14390081 3 18186517709362413863
15775835 57 16950281823193535924
170605 34 16370446635481762483
177051 138 11527947867781913645
18186145 218 18411147913136285067
20201158 50 18202571674328922758
20281407 28 11455894671837859047
20645477 70 17917440804012642974
20651381 32 18202289099539890838
20653085 51 17459488778078626892
21293036 1 18272652376392868699
21501925 9 10159684799230561199
23235685 24 18113611296621698189
23380061 330 10231745691798364125
23402539 116 18337096947788775220
23402655 69 18130786742010768221

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
6.02
1.32
1.12
3.95
0.02
0.01
-1.57
-2.68
-0.33
0.12
-0.18
-0.06
0.66

>  <PUBCHEM_SHAPE_SELFOVERLAP>
368.777

>  <PUBCHEM_SHAPE_VOLUME>
127

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
