427786
  -OEChem-04242402403D

 37 38  0     0  0  0  0  0  0999 V2000
   -0.4098    2.0658    0.7892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0831   -2.8645   -0.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    0.0359    0.9463 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3852    0.2629   -0.9348 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830   -0.3367    1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408   -0.9671    1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611    0.7556    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264   -0.2345    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1998    0.7012    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973    0.9351    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -0.5829   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267   -1.4564    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213   -1.7263   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3953   -0.7943   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7237    1.3555   -1.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886    1.7812    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9782   -0.7907   -0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4159    1.5718   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8599    0.2884   -0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -1.1223    1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    0.1222    2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851   -1.7064    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5363   -1.5003    0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2187    1.1524    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547    1.5939    0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    0.9860    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3135   -2.3324    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3636   -0.4762   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5506   -1.0953   -2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769   -1.7045   -0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7697    0.9937   -2.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    1.8185   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9502    2.1313   -1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680    2.7917    0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3466   -1.7824   -0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1041    2.4107   -0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8936    0.1281   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  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 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
427786

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.47
11 0.09
12 -0.14
13 0.47
14 0.27
15 0.27
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
26 0.4
27 0.15
3 -0.87
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.81
6 0.37
7 0.27
8 0.11
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
6 8 9 10 11 12 13 rings
6 9 11 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0006870A00000005

> <PUBCHEM_MMFF94_ENERGY>
47.2933

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.542

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18413110580563652648
10670039 82 18335704880237535620
10906281 52 18264776468052249409
12236239 1 18040710364470333450
12390115 104 18059300834380560369
12403814 3 17531237332213909421
12616971 3 17241033362860644946
12954195 1 17773605918614084160
13544592 145 17846493742709793570
14251757 5 18265340688303543118
14386348 63 17346597495744563586
14528608 73 18040436607386433772
14790565 3 18198064677583615553
15183329 4 18262809467556885486
15342168 16 16732994145385504558
15415430 112 18411135865747888067
15475509 8 17702680873187565385
17804303 29 18271798069043714721
17870717 6 17989212546623011037
17959699 21 18040154019955307596
1813 80 13398636073575902024
20645476 183 18187646929216075567
20645477 70 15913329100656736892
20871999 31 18411699928050483111
21029758 27 18334011718425064201
21267235 1 18270675476952994343
22079108 93 16370733633807703585
22849339 104 18270124633431459415
23175994 123 16773792628124787369
23366157 5 17901663770132555515
23379529 103 17055810896861422567
23402539 116 18129641055300076823
23557571 272 18202290207767937022
23559900 14 18201999937304884992
2748010 2 17836063939065840947
2838139 119 16517627189531166133
3004659 81 18338515236622382722
3472631 163 18260554441441851084
34797466 226 17774999141306213768
3759504 43 17967250901618220339
474 4 17313105272077207288
4990 188 17704068478293911328
543368 44 18041846223963594260
6034566 193 16156269604891426892

> <PUBCHEM_SHAPE_MULTIPOLES>
369.31
11.36
2.06
1.21
8.89
0.45
0.17
-2.58
4.34
-1.38
0.22
1.71
-0.18
-0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
777.616

> <PUBCHEM_SHAPE_VOLUME>
208.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$