61342
 OpenBabel05082101303D

 47 46  0  0  0  0  0  0  0  0999 V2000
   -0.1492   -2.2222    0.8694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641   -2.0984   -0.7730 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263   -0.0376   -1.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271   -0.1345   -0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647    0.4693    1.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183    0.7258    1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7797   -1.3758   -2.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    1.2094   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194   -0.7578    2.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140    1.9332    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -2.4929   -1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1089    1.1212    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512   -2.0214    1.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453    2.1458   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012   -2.2384   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4927    2.4634    1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3669    3.3108   -1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005    0.2971   -1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426    0.7166   -2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401   -0.4680   -1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -0.8687   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918    1.3426    2.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232    0.3527    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762    0.8864    1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4488   -0.1372    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1305   -1.2454   -2.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5786   -1.6664   -3.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    1.5365    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805    1.9700   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629   -0.8721    3.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546   -0.6103    3.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8637    2.8345    0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219    1.8070   -0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -2.7008   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426   -3.4275   -1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217    0.3783    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109    0.7858   -0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881   -2.8783    2.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762   -2.0181    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7196    1.2374   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2381    2.3356    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7253    2.8140    1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6209    3.2212    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361    2.3770    1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1194    4.2416   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3288    3.4483   -2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053    3.1314   -2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 14 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
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61342

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.06
13 0.28
15 0.66
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 16 hydrophobe
1 17 hydrophobe
1 2 acceptor
3 3 7 11 hydrophobe
3 4 8 12 hydrophobe
5 5 6 9 10 14 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
0000EF9E00000054

>  <PUBCHEM_MMFF94_ENERGY>
4.0879

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.462

>  <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 15363291592216398936
11725454 13 18334852762546164021
11954058 11 8573270982692643433
13294875 104 17172382987500275923
14251732 17 17898006837460356064
14251740 57 11812746711600393421
14251757 17 15767772520865903028
14251764 3 18335430010477472629
14614273 12 17916322690886736798
14817 1 12844059205841925883
15852999 172 18116732728154295533
15881359 60 18052010126857295979
18769570 83 18193277623173463107
20429585 67 9294417561227066498
20600515 1 17196585819560526839
21095088 737 15194433308518597984
238 59 17987245421426168268
4175511 376 17978230452680869515
59554788 62 17913514564107166451

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
6.1
3.84
2.52
4.37
0.34
0.48
8.51
0.05
-1.65
-0.87
-0.51
-0.88
2.58

>  <PUBCHEM_SHAPE_SELFOVERLAP>
618.519

>  <PUBCHEM_SHAPE_VOLUME>
214.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
