6442059
 OpenBabel05082101313D

 44 43  0  0  0  0  0  0  0  0999 V2000
    2.5896   -1.4145    0.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7158    0.8605    0.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9560   -1.2458   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581    0.2516   -1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3571    0.1189    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660   -1.2878   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    0.1289   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399   -0.0748   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8381    0.1513    0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281   -0.2732   -1.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477    0.3592   -1.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2328    1.4953    1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412   -1.6648    1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2754    2.1171    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8088   -1.4356    0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155    1.9136   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1706   -2.0279    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5565   -1.4738   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891   -0.4552   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660    1.2525   -1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1662    0.9131   -0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497    0.3425    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983   -1.1371    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251   -2.2864   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044    0.8732    0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1136   -0.8608   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528   -0.0706   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4523   -0.0478   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0545   -0.6380    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727   -0.0601   -2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014    1.0904   -2.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6586    1.7090    2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2953    1.4965    1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0588    2.3051    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804   -1.0733    2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813   -2.7182    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909    2.6111   -0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2359    2.7576    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139   -2.0689    1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1020   -0.4183    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806   -1.6650   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1603    2.9023   -0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664    1.3742   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107    1.4559    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6442059

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
10 -0.29
11 -0.29
13 0.28
14 0.28
2 -0.56
30 0.15
31 0.15
6 0.14
7 0.14
8 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
5 3 5 6 9 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
00624C4B00000054

>  <PUBCHEM_MMFF94_ENERGY>
26.8492

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.337

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 14261348085237777519
10912923 1 18271799168465840663
11128504 68 10592043553434550627
12596602 18 18335707161212810115
12633257 1 18341608205179550855
12670546 177 10087637096470661011
12892183 10 18336272331538001463
13675066 3 17749105591485849901
13955234 65 17603587461112310996
14123255 352 17918283039347989641
14251732 14 12973897983156450579
14251758 9 17458903743973049637
14251764 18 18412545427471265503
14251764 30 15719403815302397283
14251764 38 17415858907286106977
14252887 29 17385998498851644948
15003188 100 13470393483738413771
15238133 3 17632573851262680170
15475509 84 18269552741403645904
15527383 91 18334857190915636206
193927 3 15791451517772224703
19782 4 15913608346413734127
20281475 54 17822012055555605399
20621476 21 16226336923621364347
20645477 70 18190994912121251654
21065198 48 18341610464543202311
212916 134 17632574925469169383
22765269 38 14836111127400795587
23503953 91 18201993330891244887
23557571 272 16372104707843819596
23559900 14 17131289968888710055
23590187 135 13695863770615582613
268830 7 18342448275123413325
2767999 5 16630525099384881545
312425 54 18040440992895995267
314173 85 16660359295005603805
341906 21 17132398319764687979
4259306 186 11963671170980755385
5104073 3 18336264630355847651

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
13.97
1.95
1.47
13.83
0.36
0.21
2.94
-7.66
-2.2
-0.64
0.61
0
-1.79

>  <PUBCHEM_SHAPE_SELFOVERLAP>
582.396

>  <PUBCHEM_SHAPE_VOLUME>
201.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
