53793928
  -OEChem-05062401333D

 57 57  0     1  0  0  0  0  0999 V2000
   -6.1492    2.6999   -0.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032   -0.3742    1.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4749   -0.4462   -1.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6483   -0.2992    1.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2616    1.2747    0.0787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0438    1.9266   -0.5090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3032    0.6767   -0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9585   -0.7598   -1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675    1.8259    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8321   -1.7284   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116    0.7938    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183    0.7320    0.9220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4325    0.5470   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129    0.5173    0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4533   -3.1324   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151    0.3777   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825    0.2535    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6487    0.1738   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2888   -4.0790    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9872    0.0431    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1719   -0.0718   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4943   -0.2722   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7879   -0.6787   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2326    0.8599    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9242    1.8972   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4548    1.2872   -1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2590    0.6705   -0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0183   -0.7449   -1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7405   -1.1128   -1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5150    2.6762    0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7796   -1.7641    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0639   -1.3780    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -0.0593   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731    1.6339    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422   -0.3942   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218    1.3601   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9226   -0.3183    1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273    1.4355    1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5178   -3.0900   -1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2251   -3.5129   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636   -0.5036   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    1.2444   -0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288    1.1156    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821   -0.6390    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6611    1.0711   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075   -0.6875   -1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1331    0.9096    0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606   -0.8401    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4976   -3.7459    1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2154   -4.1690    1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0210   -5.0773    0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7412   -1.1905    1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2441    0.8393   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0147   -0.9271   -1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4714   -0.8001   -1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8018   -1.5953    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1159    0.1776    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 52  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  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  2  3  0  0  0
  9 30  1  0  0  0  0
 10 15  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53793928

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.3
11 -0.29
12 0.42
2 -0.68
21 0.06
22 0.66
23 0.28
24 0.1
25 0.1
3 -0.43
30 0.15
33 0.15
4 -0.57
5 -0.05
52 0.4
6 0.09
7 0.09
9 -0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
1 2 donor
1 4 acceptor
4 7 8 10 15 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0334D48800000001

> <PUBCHEM_MMFF94_ENERGY>
13.6015

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
12082328 90 18271523117668990517
14202775 3 17917717856407701478
14251764 18 17822290159156892936
14251764 46 17603589599652804104
15152005 1 17837206349155466167
15461852 350 18409452492334780532
15510794 2 18273498954046147598
20609170 109 13253672170937784239
21150785 3 18413107238789160196
21360442 43 18260548957412737643
21362267 20 18413106165417666870
22288116 15 18187083988174238223
232437 2 18343302540509117236
33684 2 17703507710743324820
395649 100 18260268581335490963
4339292 15 18059847412013393703
437795 160 18410283744879732528
445580 160 18271805757383632935
5047190 19 18115033025666484307
57676310 188 18114177506150317099
57828716 94 16155089648421378011
67123 10 18343582933059519940

> <PUBCHEM_SHAPE_MULTIPOLES>
449.85
36.33
2.76
1.05
81.85
2.95
-0.14
14.05
8.51
-11.59
-0.21
-0.06
0.15
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
850.236

> <PUBCHEM_SHAPE_VOLUME>
278.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$