518573
 OpenBabel05082101313D

 54 54  0  0  1  0  0  0  0  0999 V2000
    3.9229    0.6545    0.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5920    2.4828    1.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1775   -0.2983   -0.3613 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9798   -1.2361   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6969   -1.8795    0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566   -2.7776    0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307    0.3727   -1.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644   -2.0324    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436   -2.9721    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3687   -2.2773    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5404    1.3884   -1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095   -1.6736   -1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457   -0.9737   -1.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185    2.4209   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0014    0.1350   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3374    0.8551   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    1.8444    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6269    1.9133    0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0025    2.5482    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1083    1.5054    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627   -0.8730   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1098   -0.6493   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458   -2.0124   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598   -1.1117    1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5641   -2.4788    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588   -3.2320    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6068   -3.6003    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101   -0.3693   -2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5263    0.8836   -2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -1.6148   -0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165   -1.1987    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1195   -3.4149    1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911   -3.8018   -0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -1.5116    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853   -3.0007    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4573    0.8852   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7650    1.8776   -2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589   -2.4608   -1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083   -0.9400   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5595   -1.7079   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7377   -0.5501   -2.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9838    3.0443   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3445    3.0724   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1850    0.8664   -0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281   -0.2722    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3499    1.3227   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1178    0.0870   -0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5797    1.4591    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8584    2.6941    0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0327    3.0889   -0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1751    3.2834    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0169    0.8489    1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1228    0.8934   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0818    2.0042    0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  1  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
518573

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
14 0.06
17 0.66
2 -0.57
3 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 20 hydrophobe
6 1 3 7 11 14 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0007E9AD0000002D

>  <PUBCHEM_MMFF94_ENERGY>
14.9787

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 9439135298575186322
10753850 27 10015573996585444071
10981352 41 11169914995861923017
11273773 42 18410571812652529999
1200032 147 17386300869524797708
13885169 86 18409453583515248177
14168556 18 18334863862028833339
14216079 64 8934990466003519181
14251764 38 18050564342060206412
14251764 75 18334859432814698711
14537116 161 17203038583559950025
14565420 104 17968096366236477755
14848178 5 8790886268052758523
15188451 53 7997971254485023927
16992828 155 15464911231463041920
16993089 31 13470110953170550181
1768 124 10881693411745707769
1768 23 17241059815622055548
19752476 56 18412538821542941642
20238998 120 17543072737691328723
20691028 202 18408605842807112285
21315763 87 11458430149666884060
21401589 2 17676486168354858003
21774942 28 18131346410983663608
270888 7 18408887343083926967
2748736 6 18334284379870362253
2838139 119 18271517714964076526
3472631 163 18271806792154188431
3680242 22 17749377179342492708
44062 13 11527685067423785163
5104073 3 17822003229018387610
57583515 39 10303516313491405007
59682541 52 16558754481464685525
6712543 237 14779266402389289433

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
19.98
3.9
1.41
26.2
0.75
-0.16
-22.79
-0.54
-0.21
1.28
-1.56
-0.27
-1.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
756.689

>  <PUBCHEM_SHAPE_VOLUME>
246.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
