445639
 OpenBabel05082101313D

 54 53  0  0  0  0  0  0  0  0999 V2000
    5.0309    1.6643   -1.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5770    3.0661   -0.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5683   -0.3065   -0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0741   -0.0297   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3440    0.8881   -1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157   -1.1116    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0202   -0.9070    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876   -1.2508    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -2.3014   -0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.2608    1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3760    2.1399   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -1.0267    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7337   -2.5260   -1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8143    0.4420    1.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9535    1.9484    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813   -2.2413    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132   -2.8661    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5634    0.7005    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4089    1.5092    1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994    1.9478   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0058   -0.6291    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6889   -1.1480   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487    0.3080   -1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321    0.7847    0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9141    1.1622   -2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3720    0.5677   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516   -1.2721    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712   -0.2034   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642   -1.8234    0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4647   -0.7481   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230   -2.0685   -0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7348   -1.5947    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752   -3.2100   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165   -2.1359   -1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8440    0.0606    2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507    1.1836    0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3616    2.5453   -0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9598    2.9105   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508   -0.2163    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467   -0.6737   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -3.3645   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195   -1.6487   -1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2314   -0.4483    1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9703    1.2845    2.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3504    1.2324    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8795    2.9040    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829   -2.6426    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -3.7384    0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6285    0.8419    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5316   -0.1520   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5262    0.5080    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7887    1.4809    2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0316    2.2038    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968    2.4614   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 54  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 19  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  2  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
445639

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
12 0.14
13 0.14
16 -0.29
17 -0.29
18 0.06
2 -0.57
20 0.66
47 0.15
48 0.15
54 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
3 1 2 20 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
0006CCC700000044

>  <PUBCHEM_MMFF94_ENERGY>
5.8314

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

>  <PUBCHEM_SHAPE_FINGERPRINT>
10883706 163 18113612366148482461
12596602 18 17385998511831661802
12895837 130 18342174501424133999
13782708 43 9367344834180879051
13911852 28 9079111155457948431
13955234 65 17974003947787171203
14251764 30 10015864288402253271
14251764 75 18407760334912219299
14617042 71 18342181013043357001
14931854 50 17346602980233145946
15183329 4 18412538821601210921
15519825 34 15285933523725960993
155225 6 18262805184894528500
1768 4 18411987962296713153
190975 80 10665232566433746646
20526848 3 18411980256550292739
20621476 66 18410574002331326827
21033648 29 18187655695250043291
21298829 104 18342175561890802073
21585481 104 14908191845310342353
21637258 2 9439403536136000003
270888 7 18409728482416896430
2748736 6 18410004446781598965
2838139 119 18271513299537288162
312425 54 16153418485278019082
328310 630 18130787824816981761
543368 44 18271802377539373549
5718773 13 9439407921196986064
59682541 35 17894642435744313737
59682541 52 16558758875701630294

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
24.9
3.39
1.25
17.91
0.21
0.09
-27.26
2.18
-2.01
-0.47
-0.07
-0.28
-1.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
736.481

>  <PUBCHEM_SHAPE_VOLUME>
251

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
