5366244
 OpenBabel05082101313D

 61 60  0  0  1  0  0  0  0  0999 V2000
    0.1600   -1.4272    3.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7039    2.9024    0.8941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5431    2.6360    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480    1.0094   -1.1472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8381    2.3699    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    2.1509   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094    2.5814    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802   -0.3529   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.0767   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132    0.8175   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    4.3269    1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5234   -1.5125   -1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2286    0.9874   -1.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131   -0.6634   -1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2921   -2.8412   -0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912   -1.4932    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0175   -0.8380   -2.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817   -2.9442    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633   -3.3834   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218   -2.6784    1.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036   -2.7240    2.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594    2.2253    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540    1.7699   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945    3.4828   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201    1.2310   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538    3.2243    1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027    1.5083    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298    1.9727    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556    3.0912   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0008    3.0879   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604    2.9902    0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601   -0.2728    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926   -0.5783    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968    0.6075   -0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221    0.6058    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    1.3541   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3712    1.2557   -0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422    5.0667    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    4.5189    2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    4.4882    2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235   -1.6222   -2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6861   -1.3098   -2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4502    1.9840   -2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306    0.3188   -2.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0894    0.6615   -1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435   -1.0719   -1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465   -3.6491   -1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920   -3.0602   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953   -1.0904    0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415   -2.5311   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733   -1.5167    0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9324   -0.4622   -1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -0.2914   -3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1710   -1.8933   -2.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096   -4.3734   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3929   -2.6781   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525   -3.4483    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807   -2.3793    1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486   -3.4223    3.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9617   -3.0250    2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700   -1.4883    3.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 61  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  1  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  6  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 46  1  0  0  0  0
 15 18  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 21  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5366244

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
15 0.14
18 -0.28
19 0.14
20 -0.29
21 0.42
58 0.15
61 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 13 hydrophobe
1 19 hydrophobe
3 14 16 17 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0051E1E400000008

>  <PUBCHEM_MMFF94_ENERGY>
22.3394

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

>  <PUBCHEM_SHAPE_FINGERPRINT>
12788726 201 18269844112469497372
14251740 79 18335430015209939566
14251757 17 18268984452615152618
14251757 5 18338535066317064198
14916288 52 18270965776990122660
14931854 50 18339641114331216156
14932701 244 15000244268869065260
15003188 3 16236465959770662619
15322534 239 17979938020304697766
19930381 70 17620747727412016119
20397935 3 15584827212187431257
20465049 17 18408880725019183349
20600515 1 17985514854501378329
21285901 2 17398649681884269463
35225 105 17683573598415810663
445580 44 11670930430322435006
445580 8 17976810987253303769
474144 1 17753596954187151467
484985 159 15120717388820694420
5282940 2 17688317784989035286
58250162 1 18124008183720794466
81228 2 17683800283001011285

>  <PUBCHEM_SHAPE_MULTIPOLES>
426.3
7.32
5.67
2.24
5.98
1.4
1.15
-0.44
-6.27
-1.11
2.74
0.02
-1.27
0.93

>  <PUBCHEM_SHAPE_SELFOVERLAP>
783.875

>  <PUBCHEM_SHAPE_VOLUME>
271

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
