5734190
  -OEChem-04252404153D

 36 38  0     0  0  0  0  0  0999 V2000
    2.4353   -0.4452    0.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911   -2.7690   -0.4739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9651    2.6133    0.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330    2.6525   -0.5587 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4552    0.5138   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816   -0.6563    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432    0.8554   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473    1.4874   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8603    0.4921   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870    0.6731   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4121   -1.8618    0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511    1.4196   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512    1.4688   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5230   -0.7061    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514   -0.6749   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314    1.2840    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095   -1.8607    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2459    0.7696   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040   -1.4401   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0840    0.5188    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0702   -0.8432    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1044   -3.4912   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5925    2.5219   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4282    1.3814   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8519   -2.7529    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9128    2.4676   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -1.1663   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6093   -0.7363    0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282   -0.2666    0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3505   -2.7759    0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9993    0.9716    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -1.3778    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8549    2.8455    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9132   -4.5313   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9059   -3.1245   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3959   -3.4964    0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 16  1  0  0  0  0
  3 33  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 25  1  0  0  0  0
 12 18  2  0  0  0  0
 12 26  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5734190

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
54
29
74
65
77
64
52
39
79
68
53
11
20
72
23
16
35
46
58
91
90
47
3
9
34
76
69
38
71
18
70
92
81
89
7
63
8
51
27
73
85
41
5
75
49
14
24
17
30
55
15
40
88
56
2
50
36
22
78
6
82
42
25
80
21
32
28
13
59
44
26
83
1
60
33
43
37
86
66
84
61
12
48
67
10
87
62
31
45
19
57

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.28
10 0.09
11 -0.15
12 -0.11
13 0.47
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.14
19 0.08
2 -0.36
20 -0.15
21 -0.15
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.45
4 -0.57
6 0.14
7 0.09
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
5 1 5 6 7 8 rings
6 10 15 16 19 20 21 rings
6 5 6 9 11 14 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00577F2E00000004

> <PUBCHEM_MMFF94_ENERGY>
67.7437

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.624

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18337394945499645540
10622 236 16838241803969300631
11036077 4 18273224088786540475
11315181 36 18411984658749801145
11524674 6 17275383188238508423
11545043 162 17917708015349696320
11796584 16 18342459184466731054
12107183 9 17833833772422274872
12236239 1 18409170987346390440
12596602 18 18060419127720486592
12760667 363 18341329011553310455
13167823 11 18408603656220034368
13288520 33 18408887330410157989
14251751 18 18343580767646806282
14341114 176 18339646642371070796
14420673 8 18269841925820038446
14461889 52 18340479080590552482
14844126 61 18342459279325829107
14866123 147 18411705413779015155
14950920 106 17346041194289883915
15196674 1 18409729577417025614
15250474 111 18262508213438411058
15348495 7 18060132154827155304
15352361 1 18409165553785285271
15537594 2 18040998397340073746
15880784 105 18342741848901625776
16110190 28 18412830174427020253
17492 89 18122062272227211083
17780758 139 18272933812931353145
17844677 252 18413114956851042832
17857418 61 18408039606828831726
1813 80 17385731282971354117
19141452 34 18410014291237356189
20028762 73 18410289199647421434
20281475 54 18409448115373118525
21267235 1 18335428962489199489
220451 1 18335992991022873892
22061861 79 14779261982550943248
22950370 63 18409450297369368668
23402539 116 17749390347274775172
23522609 53 18046095746770402164
23559900 14 18270108136952562137
3004659 81 18040991877642768134
312425 54 18273495675835802498
335352 9 18410854365982614213
338550 245 18408327679107840334
351380 3 18186238420233978234
397830 11 17702650181688352514
4073 2 18187089498532565226
4214541 1 18410856529670490233
4409770 3 18189609442003989549
5104073 3 18202564007564497064
559249 180 18335419033215907537
5924683 9 18413387648798221061
6431902 208 18334858367642295147
67856867 119 18336549425384872052
7495541 125 18273493494657489264
7970288 3 18051408762970333855
999808 66 17894927247594440563

> <PUBCHEM_SHAPE_MULTIPOLES>
429.27
16.72
2.97
0.72
10.43
1.48
-0.02
8.46
-1.54
-4.03
0.18
-0.15
-0.03
-1.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
946.685

> <PUBCHEM_SHAPE_VOLUME>
231.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$