67866031
  -OEChem-04242415523D

 49 51  0     1  0  0  0  0  0999 V2000
    2.7386   -0.2193    1.6072 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107    2.2789   -0.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828    2.4723    1.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -0.4960   -0.9465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164    1.6646    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430    2.8195    0.6643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4506    0.3731    0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -0.7539    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076    4.1141   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298    2.5107    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   -0.5098    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1084   -1.9311   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182   -2.3280   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1678   -0.0548    0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437   -0.2362   -0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4811    0.2151    1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724   -0.1434   -1.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048    1.9661   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029   -3.0041    1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -2.0297   -1.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802    0.3017    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821    0.1250   -1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3444   -3.3820    1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7160   -2.4074   -1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8784    1.7382   -2.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010   -3.0835    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6242    1.4685   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334    1.9803    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267    2.9857    1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069    0.0901    0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459    0.5600    1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575    4.0012   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250    4.9258    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    4.4215   -0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530   -2.6854   -0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7212    0.3541    2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6507   -0.2797   -2.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7080    1.0595   -0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0897    2.7984   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474   -3.2435    1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120   -1.5015   -1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5035    0.5099    0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9723    0.1960   -1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220   -3.9081    1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3834   -2.1733   -1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9400    1.4946   -2.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2877    0.9203   -2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6637    2.6299   -2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2456   -3.3769    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  3  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 21  1  0  0  0  0
 16 36  1  0  0  0  0
 17 22  1  0  0  0  0
 17 37  1  0  0  0  0
 18 25  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 23  1  0  0  0  0
 19 40  1  0  0  0  0
 20 24  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  2  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67866031

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.08
10 0.66
11 0.33
12 -0.18
13 0.03
14 0.04
15 0.23
16 -0.15
17 -0.15
18 0.28
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
26 -0.15
3 -0.57
35 0.15
36 0.15
37 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
49 0.15
6 0.06
7 0.14
8 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 9 hydrophobe
4 5 6 7 8 hydrophobe
5 1 4 11 14 15 rings
6 13 19 20 23 24 26 rings
6 14 15 16 17 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
040B8DAF00000001

> <PUBCHEM_MMFF94_ENERGY>
59.2166

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.593

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18410291432787334937
12788726 201 18333725849285736938
13052359 8 18335137570754755819
13583140 156 17095533863306390225
13782708 43 17703803513805003078
13911987 19 18189327979753645909
14251757 5 18335139838613831351
14415360 78 15046346791563989608
14931854 50 18268123420022336701
17357779 13 18059285577859931571
17492 54 18265315245787174365
1813 80 18057055819987428798
21049683 271 17614858730416972735
21236236 1 18413108372459916962
2132832 1 18116157843125212220
22182313 1 18129085904727956928
23175994 123 18194122047697452003
23557571 272 18342176700257134326
25147074 1 17968366867656013218
255183 451 17692816304003437103
266924 1 18040708165500280498
3052486 1 18336253600615677994
314173 85 18199192961022902578
4058900 60 17975409115025333309
4409770 3 18409165528643514707
469060 322 18338253646806053131
5171179 24 17914036853736721449
5486654 2 18339358553060770021
5969126 39 18200591514011617670
59755656 520 18262797342183375990
7237137 82 18408604789970087940

> <PUBCHEM_SHAPE_MULTIPOLES>
522.2
12.67
4.52
1.55
17.13
1.41
-0.2
-0.32
-3.73
-9.42
0.7
-0.09
0.16
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
1095.427

> <PUBCHEM_SHAPE_VOLUME>
296.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$