5283381
 OpenBabel05082101313D

 53 52  0  0  0  0  0  0  0  0999 V2000
   -5.9115   -1.6246    2.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898    0.6460    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674    1.6825    1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -0.7605    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2618    0.5774   -0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449    1.9489    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085   -0.5759   -1.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745    1.8097   -1.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0466   -1.8586   -0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2378   -1.8106   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367    2.9447    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626    3.0001   -1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9543   -1.7684    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238   -3.2092   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863    3.2002    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    2.6882   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3810   -1.3342   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -4.2129   -0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2768   -1.3428    1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1393    0.9724   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304    0.6142    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5179    2.6284    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7531    1.3634    2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9938   -1.0639    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -0.7513   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868    0.8519   -0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2961    0.2425   -0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1026    1.0035    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    2.3180   -0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898   -0.8058   -2.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8852   -0.2676   -2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0466    2.1158   -2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425    1.5483   -2.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0506   -2.1853   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298   -2.6492   -1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5423   -1.4975   -1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492   -1.8454    0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707    2.5847    2.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578    3.9060    1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382    3.3167   -0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3739    3.8374   -1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9751   -2.7536    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5161   -1.0837    1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144   -3.1846   -0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320   -3.5382    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543    3.8690    1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5294    2.0410   -1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4012   -0.3158   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8260   -2.0059   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5087   -4.2827   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1428   -5.2064   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8863   -3.9272   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3263   -1.0618    1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  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  8  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 11  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 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 15  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 18  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  2  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5283381

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
11 0.14
12 0.14
15 -0.29
16 -0.29
17 0.06
19 0.45
46 0.15
47 0.15
53 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 18 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00509E350000001C

>  <PUBCHEM_MMFF94_ENERGY>
1.457

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10669705 162 18335123303480060559
10764073 3 18270971133526932581
10883706 89 18263945314781624355
13911852 28 18341323461800890799
14114211 80 17689725581217590916
14251764 30 18408889537770023707
15721738 202 17895202129685263558
15728490 83 18123471575240363738
20765182 33 18130798871299086249
20775530 9 18410001127267660484
21315759 227 18190437417145073518
23424784 1240 18340199709868514210
23466295 7 18195810665703003652
2838139 119 9294750695738181953
3737641 26 18410569591669030344
437795 150 17767418885845933326
5365585 94 18338789010337174676
56633871 153 18339922735827918119
636783 270 12006141344654426119
636783 275 17758981589727699523
6422251 121 18261388901921846811
7918774 8 17749675189980262089
88748 71 18411976936709495036

>  <PUBCHEM_SHAPE_MULTIPOLES>
385.14
15.92
5.42
1.67
2.4
0.67
0.14
19.82
5.4
-6.22
-0.4
2.53
-0.11
4.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
700.646

>  <PUBCHEM_SHAPE_VOLUME>
244.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
