70481724
  -OEChem-04252405013D

 38 38  0     0  0  0  0  0  0999 V2000
    1.8183    0.8972   -0.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7014   -0.6103   -0.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0959    0.5052    1.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6570   -1.4085    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -1.1848    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409   -1.8874   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853   -0.0410   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2753   -2.1354    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404    0.1522   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130    2.2161   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9862   -2.0808    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082   -0.7983   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503   -1.9421    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651    2.8869   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8256    4.2952    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772    0.0807    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8491    0.2139   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7875    0.8412    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625   -0.4818    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966   -2.1433    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1538   -2.8350   -0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -1.1686   -1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388   -3.0329    1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263    1.0362   -1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079    2.7785   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806    2.1870    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4150   -1.1414    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -2.8251    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5909   -2.4266   -0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991   -2.6870    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842    2.2841    0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997    2.9109   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8118    4.7538    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306    4.2883    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404    4.9245   -0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0761   -0.2032   -1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7940    0.9391   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5886    1.2678    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  2  0  0  0  0
  8 23  1  0  0  0  0
  9 12  2  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70481724

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.28
12 0.08
13 -0.15
16 0.71
17 -0.14
18 -0.3
2 -0.23
23 0.15
24 0.15
3 -0.57
30 0.15
36 0.15
37 0.15
38 0.15
4 0.14
5 -0.14
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 11 hydrophobe
1 15 hydrophobe
1 18 hydrophobe
1 3 acceptor
6 5 7 8 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0433773C00000001

> <PUBCHEM_MMFF94_ENERGY>
47.6247

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17604153623484926931
10756046 70 18060126665748019006
11680986 33 18188777274218799850
12166972 35 18202279161307295817
12173636 292 17401764623942847852
12236239 1 18130221567491160271
12403259 415 17822005390198625405
12616971 3 18272933813448018861
12617007 42 18201164252395960246
12788726 201 18118973477966973418
12930653 34 17904202872976709254
13140716 1 18260543476095230715
13464514 151 18267873954893829556
13590594 115 18267029357875284368
13899415 154 18335713684872863342
14123255 52 18266176326041603049
14178342 30 17754457081507096398
14466204 15 18120933902176187689
14739800 52 17488732505996685664
14849402 71 18409176527369204480
14955137 171 18338242552768623610
15042514 8 16533136222074633522
15295992 7 18261122880458415459
15475509 35 16660634129504062993
15475509 8 17914075113315696950
15527383 91 18260269607705535047
16945 1 18188757371245677406
1813 80 18128544764950878054
18785283 64 18188772880899811572
192875 21 18272937081369836513
20671657 1 18410858801839552062
20832881 197 18334860463807452770
21029758 11 18337107861411469974
21041028 32 18340201869709861796
21304253 13 18341608162667494120
21452121 103 18409160038984201065
21709351 56 18340195298931690479
22182313 1 17604969503513959564
23352939 185 18271249331469294312
23557571 272 13686301257906784875
23559900 14 18341610434320253602
266924 87 17619342547462349462
2748010 2 17896600772325946622
3071541 12 18338516451791652588
350125 39 18261957340832701901
352729 6 16889768264103374446
474 4 18339072800074631905
5104073 3 18333737944556675139
5895379 119 17345210903770458473
67856867 119 18272363217756738097
69474 34 18336537249352274946
7364860 26 18411417354089334172
84936 182 18200029697766331112
9971528 1 18271519810881658770
9981440 41 17836074946645119008
9999458 23 18333731299651768207

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
9.52
3.74
0.88
10.02
4.72
-0.05
0.64
-0.44
-6.67
-0.71
0.15
-0.02
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
710.888

> <PUBCHEM_SHAPE_VOLUME>
205.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$