71438214
 OpenBabel05082101323D

 27 26  0  0  0  0  0  0  0  0999 V2000
   -0.7311    0.9652   -0.9212 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891    1.5729    0.7373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765   -0.8007    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307   -1.6713    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5246   -1.1673   -0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069    0.6688    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6311    0.8799    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856   -0.0701   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9171    0.6200   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522   -0.2959   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9729   -0.7015    1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8918   -0.9435    1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408   -1.6374   -0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398   -2.7203    0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121   -1.5208    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396   -1.0476   -1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073   -0.5254   -0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8479   -2.2064   -0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    0.1808    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    1.8705    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147    1.0735   -1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1063    0.1441   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014    0.1572   -1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4337   -1.3677   -0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970   -1.7786    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301   -0.2800    2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9431   -0.5546    1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  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 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 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
M  END
>  <PUBCHEM_COMPOUND_CID>
71438214

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.37
10 0.14
11 0.14
2 -0.57
21 0.15
3 0.06
6 0.65
7 0.37
8 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 3 4 5 hydrophobe
3 8 10 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
04420F8600000072

>  <PUBCHEM_MMFF94_ENERGY>
23.0504

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
124424 183 16773516556090528784
12932764 1 17967812726247894764
13296908 3 17704069590701074872
14144814 61 18260545623768282402
14993402 34 18040713692748214951
15375462 189 18041001717734850336
15775835 57 18114467768697725200
177051 138 18201719591181854238
17841504 4 17988079018633191769
18186145 218 13551473614491177952
19422 9 18408611361618145380
20201158 50 18411983572138730614
20281407 28 18113894974747963020
20715346 28 16917347030578675848
22485316 2 18334008385182224364
23402539 116 17775564209548936949
23552423 10 17825953898992793373
23598291 2 18187662309436005852
3248919 1 18272646835885336316
528716 315 17821737164547201914
57812782 119 17489864959954471095
75552 356 18411423920529898644

>  <PUBCHEM_SHAPE_MULTIPOLES>
224.36
7.06
1.52
1.05
3.64
0.1
-0.06
1.73
0.71
-1.06
-0.1
0.3
0.02
-0.67

>  <PUBCHEM_SHAPE_SELFOVERLAP>
405.034

>  <PUBCHEM_SHAPE_VOLUME>
145.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
