79581
 OpenBabel05082101303D

 47 46  0  0  0  0  0  0  0  0999 V2000
    2.7217    0.0999   -0.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247    0.2355   -0.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591    2.2268    1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712    1.8740    1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1248    1.3524    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0555    2.0801   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1483   -0.1299    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4195    1.6755    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9747   -1.0440   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610    1.8220   -1.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9158   -2.5179    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307    1.4472   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7571   -3.3801   -0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9906   -0.3885   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9128   -1.8238   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1136   -2.2105    0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2319   -1.3188    2.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137    2.1328    2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4615    3.2774    0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484    0.8434    1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302    2.5037    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7217    1.4673   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1596    1.7152    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1211    3.1348   -0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5118    1.5021   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226   -0.5161    0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5264   -0.2228    1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751    0.6353    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136    2.2869    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6163   -0.9362   -1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0178   -0.7046   -0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800    2.8522   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878    1.1681   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2758   -2.6363    1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8774   -2.8681   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1256    1.5488   -2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231    2.1086   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4019   -3.3065   -1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7016   -4.4300   -0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8079   -3.0742   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -2.4674   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956   -1.9615    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0376   -2.1435    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   -3.2538    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624   -0.2816    1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3073   -1.3308    2.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0402   -1.6802    2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  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
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  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>
79581

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.28
14 0.66
15 0.06
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 17 hydrophobe
1 2 acceptor

>  <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>
000136DD00000022

>  <PUBCHEM_MMFF94_ENERGY>
3.2369

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 16950853488558584986
11088757 655 18341315777909583386
11159736 12 18408046195119039085
11796584 16 18271253715824360101
11809386 21 18407759244876281571
12390115 104 12750934664511501468
12410352 35 18409453552854131405
12523318 42 18059571339456675193
12596602 18 18201999885749590144
12839892 36 18200878374581931575
13075007 39 17203316836904545896
13887833 79 13695874684027138328
14251751 18 18272082790483094395
14480069 147 17968671513828422059
14848178 5 18409722950293030887
15163728 17 8286202781440389161
15188451 53 18342447110918133625
15250474 111 18409450250077125707
17857418 61 18335141968506069040
19032999 76 18335690620618714512
20028762 73 18336825299945982562
20621476 51 18337673018708893619
20621476 91 18202272615386804931
20626108 58 18410013234374740464
20645477 70 16806190807721623128
20843269 155 18340764931327190351
21054139 6 18265349463438415020
21728266 224 18341897389849222685
312425 54 17844248411127405906
316301 35 18270678796118389945
5047190 6 16517342441236085890
5104073 3 17918001615647364041
559249 180 18262522473283552593
59682541 52 15647594714871147091
7062679 13 18270120248859959263

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
15.73
3.76
1.38
0.35
1.93
-0.35
15.43
-1.43
-4.52
0.07
1.27
-0.13
-3.64

>  <PUBCHEM_SHAPE_SELFOVERLAP>
616.094

>  <PUBCHEM_SHAPE_VOLUME>
214.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
