61434
 OpenBabel05082101303D

 51 51  0  0  0  0  0  0  0  0999 V2000
    3.5101    1.2323    0.8316 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710    1.0116   -1.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1890    0.8426   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620    0.7174    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0720   -0.3036    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8873    1.8814   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5082   -0.1604   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692    1.7738    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3972   -1.2898    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145    2.9220   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8396   -1.2106   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    2.8250    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7445   -2.2892    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692    1.5822   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386    0.0900    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4072    0.2396   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603   -1.1412    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6752   -2.1610   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1349   -0.9006   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880   -2.2814    0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4533   -3.3801   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1719    0.8467   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178    1.8000    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247   -0.2310   -0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830    0.6942    1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6556   -1.2611   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0722   -0.3176    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356    2.8310    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488    1.8911   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9195    0.8053   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5128   -0.1695   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063    1.7890    1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417    0.8084    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9696   -2.2567   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3992   -1.2644    1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257    2.9260   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158    3.8787    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2589   -0.2295   -0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8460   -1.2861   -1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    3.6927    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224    2.8313    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7597   -2.1849   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3769   -3.2865    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7939   -2.2163    1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653    1.2207   -0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367   -1.2346    1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0595   -0.7936   -1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205   -3.2578    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7931   -4.2426   -0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973   -3.2363   -1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1738   -3.6152    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  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 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  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 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 45  1  0  0  0  0
 17 20  2  0  0  0  0
 17 46  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61434

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.23
12 0.06
14 0.66
15 0.08
16 -0.15
17 -0.15
18 -0.14
19 -0.15
2 -0.57
20 -0.15
21 0.14
45 0.15
46 0.15
47 0.15
48 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 2 acceptor
6 15 16 17 18 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
0000EFFA00000002

>  <PUBCHEM_MMFF94_ENERGY>
26.8119

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 18410854409080194159
11211813 74 8862675590597993051
11386260 185 16878225381019422581
11409948 8 18271229588058724690
117089 54 17913215256917126910
11761917 87 18261969513756235459
12592606 108 18412262827371385257
13533116 47 18342736372956012521
13668630 136 18333728018707820749
13955234 65 18128528461102853904
13989917 61 18338800117065424227
14123256 34 18411421678620299757
14216079 64 18410854369897539103
14251757 52 10015590497881495863
14428016 167 18412258433330373399
14565420 104 11312063140635543421
14598715 104 13326589419637393739
14919807 6 17822557324062119005
14931854 50 17676769764633852434
15183329 4 15864065469258059701
17134984 74 17821443560688524922
1768 124 18131351908035588823
20165401 70 18343016740237310127
2026 5 18410853249165114039
20621476 38 18411136948833760657
20721686 146 8069439541215909810
20982279 24 17968393320850427475
21095086 4 18058174912814537950
21130935 74 18269556221349586993
21344244 181 18187083992501004475
21682296 61 18409452479824418537
23569917 315 18125724484311301822
270888 7 8934706799897135856
2748736 6 9007049145665794750
28498 318 18408318900869634453
3014063 24 18412825781097501993
33532 11 18411417341563310123
3711267 37 11386633089427176967
406291 66 18412542081307204739
439807 62 18407761448067936159
445580 126 9007062339836963948
46194498 28 17458062694502708028
465052 167 18201999890018183396
5718773 13 18410855430211174767
57676310 108 17559976337857475902
59682541 52 15502374517508908612

>  <PUBCHEM_SHAPE_MULTIPOLES>
420.43
27.07
3.58
0.82
61.92
0.29
-0.01
30.42
-1.3
-3.62
-0.08
-0.51
0.04
0.72

>  <PUBCHEM_SHAPE_SELFOVERLAP>
822.53

>  <PUBCHEM_SHAPE_VOLUME>
253.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
