7881
 OpenBabel05082101303D

 32 31  0  0  0  0  0  0  0  0999 V2000
   -0.5560    1.7699   -0.1683 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570    1.0693    1.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4261    0.6587   -0.8194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745    2.8817    0.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910    2.3169   -1.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854   -1.1704    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224   -0.9202   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0242   -0.0499    1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340    0.0876   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667   -2.4034    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189   -1.5882   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4308   -2.0774   -0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352   -0.5745    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226   -1.4996    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9954   -0.8984   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486   -0.4283   -1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394   -1.6871   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165    0.2805    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3238   -0.3590    2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685   -0.3144    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    0.9098    0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4363   -2.8228    1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -3.1741   -0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -2.3285   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844   -2.1285    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308   -1.4769   -0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044   -1.5465   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9508   -3.0048   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7145    0.0479   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155    0.0767    1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1878   -1.0957    0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    3.7396    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7881

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 1.51
2 -0.55
3 -0.55
32 0.5
4 -0.77
5 -0.7
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 13 hydrophobe
1 4 acceptor
1 5 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
00001EC900000065

>  <PUBCHEM_MMFF94_ENERGY>
1.1593

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.308

>  <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18340488996646866226
12500047 106 17975412417712271798
13083527 12 18195795491530526552
13931106 250 18335974268780402519
17834072 14 18339065094671155151
20524608 308 18119532029129545836
20645477 70 17833258002445733207
20671657 53 18265614458319505759
20711985 344 18261382330700283891
20724930 33 18412267250407238226
20871998 184 18192164697660558491
23419403 2 17630015330728397369
23532345 88 17908975857633201967
23552423 10 17763200424247559019
23557571 272 18271813384960415062
25 1 8502114953575746770
257057 1 18338796831066750391
3086196 2 18412258424439297234
3250762 1 18338220674279265725
58143232 49 18342177829396177102
6338986 31 18339643446430333295
81228 2 18337969886621799778
9882013 296 18201718500872285658

>  <PUBCHEM_SHAPE_MULTIPOLES>
247.91
5.78
3.05
1.01
4.69
1.37
0.01
-4.87
0.19
-1.75
-0.33
-0.28
0.19
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
440.712

>  <PUBCHEM_SHAPE_VOLUME>
161.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
