5367767
 OpenBabel05082101313D

 42 41  0  0  0  0  0  0  0  0999 V2000
   -1.2528    0.5849   -0.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506    0.1341    1.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146    1.1036    0.2778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8397    1.3280   -1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076   -0.8134    0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383    1.0551   -1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954   -0.2089   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    2.3016    1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6313   -0.4066   -1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    0.1488    0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3363   -1.1461   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870    0.1436    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212   -0.6068    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6908   -0.2200   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6635   -1.6878    1.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9881   -1.7101   -0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5844    1.4293   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614    1.0272   -2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873    2.4050   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476   -1.1425   -0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337   -1.6920    0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7931    1.4489   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788    1.6101   -2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323   -0.9398   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943    0.6987   -0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496    2.6586    1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991    3.1339    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8330    2.0203    2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2519   -0.8796   -2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464    0.4573    1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4937   -2.1957   -0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6046    0.4152    1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6253    0.2025    0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -0.2097    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6316    0.3414   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1166    0.0863   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9947   -2.5113    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0819   -1.2739    2.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4897   -2.0995    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720   -2.3089   -0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249   -1.9475   -1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152   -2.0231    0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  6  0  0  0
  4  6  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
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  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
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5367767

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 -0.29
11 -0.29
12 -0.29
13 0.14
14 0.14
2 -0.56
29 0.15
3 0.56
30 0.15
31 0.15
32 0.15
4 0.28
5 0.28
6 0.14
7 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 15 hydrophobe
1 16 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0051E7D700000087

>  <PUBCHEM_MMFF94_ENERGY>
18.4218

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.335

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 11963402833955575092
11089746 13 11671777143974139779
12119455 92 8430320151348847737
12507557 5 9943519748037045343
13103583 49 16917352567092135895
13675066 3 8862652556160617180
14123255 352 9223231857907438727
1420 363 18335139795410820850
14251718 22 17312822684624884726
14251732 14 17095524028083905289
14251732 17 11887682775185665857
14251757 5 15864926476761348083
14251758 9 10015590523477258624
14251764 30 18341054098648311375
14251764 75 9940488339020395003
14350574 20 18342458140984908940
14455015 7 18131068221319168102
15501527 24 15502373447951178259
15527383 91 17489305317368643065
17834072 33 16225766320225917062
18335252 98 18334863848658439354
20300324 65 16588017987938769317
20621476 21 18410020935209170646
20871999 31 16877930647494096085
21150785 3 17240493515874120310
22950370 63 17775563169427924812
23402539 116 18271524204701735372
23557571 272 18338792291360516508
23590187 90 12396303673072308254
2838139 119 10881670308821165039
5104073 3 17417524701951472938
5207 217 15140966179214129345
7062679 117 17167865270404808051
8217 86 17603872264403872027

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
14.87
1.78
1.41
7.32
0.36
-0.02
-9.21
-0.17
-0.88
0.31
-1.37
0.07
1.75

>  <PUBCHEM_SHAPE_SELFOVERLAP>
585.311

>  <PUBCHEM_SHAPE_VOLUME>
200.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
