6182582
  -OEChem-04232415163D

 51 53  0     0  0  0  0  0  0999 V2000
   -4.6486    1.8888   -0.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642    0.1863    1.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -0.1387    0.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6126   -0.2926    1.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883    1.1916   -0.0995 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623   -1.8603   -0.0542 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768    3.4689   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    2.5544    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694    3.0465   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826    3.5456    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1934    2.1586   -1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201    0.1073    0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -1.2156    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8199    3.1565    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306    1.7696   -1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439    2.2687   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175   -1.6809   -0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5082   -1.3556    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681   -0.9944   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7221   -2.1877    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254   -1.0792   -1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7765   -2.1216    1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073   -3.0346   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9159   -2.9025    0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9470   -3.8153   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -0.2204   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0012   -3.7492   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124    0.3279    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1188    0.9780   -1.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792    4.4981   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821    3.4964   -1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7438    2.9081    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548    2.5669    1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761    1.0355   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852    4.2363    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5719    1.7644   -2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4485    3.5478    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720    1.0764   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708   -2.7664   -0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042   -2.6167   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762   -1.6818   -2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275   -1.4701    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261   -3.0922   -1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7370   -2.8509    1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0174   -4.4689   -1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3047   -0.0254   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8892   -4.3556   -0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1910    1.0289    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0706    1.4155   -2.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5989    0.0157   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1749    0.7837   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 29  1  0  0  0  0
  2 12  2  0  0  0  0
  3 19  1  0  0  0  0
  3 28  1  0  0  0  0
  4 18  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 34  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  2  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 26  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 27  2  0  0  0  0
 24 44  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6182582

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.36
10 -0.15
11 -0.15
12 0.62
13 0.12
14 -0.15
15 -0.15
16 0.08
17 -0.11
18 0.54
19 0.09
2 -0.57
20 0.09
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.01
29 0.28
3 -0.28
34 0.37
35 0.15
36 0.15
37 0.15
38 0.15
39 0.37
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.73
6 -0.54
7 0.14
8 0.3
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
5 3 19 21 26 28 rings
6 20 22 23 24 25 27 rings
6 9 10 11 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
005E56B600000001

> <PUBCHEM_MMFF94_ENERGY>
83.1915

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.679

> <PUBCHEM_SHAPE_FINGERPRINT>
10119406 146 17979645533316949318
1100329 8 18409728474270216373
11513181 2 18053104213629881478
11578080 2 17630872983973237160
12156800 1 18122379884467751783
12422481 6 18192172562858839483
12788726 201 18261104201292743634
14251757 5 18409166571666011508
14790565 3 17979359655376183112
15876981 60 18261681479441518591
15968369 153 18059003008073125732
17492 54 18115012006143529509
1813 80 18268153239506115666
19319366 153 17604428470799820099
20101258 96 18263942092454300299
20764821 26 18337680818301146157
21133410 90 17346318250151266817
21641784 216 18041576844258010692
244849 19 17489008445171404168
3052486 1 18261109677834266962
4144715 1 17755586298221702643
469060 322 16732987517939860623
484989 97 18261950865029256631
5171179 24 18197775711951409600
5486654 2 18337390414108837845
6036956 94 17034181394768378420
70251023 43 18265053728753673354
7237137 82 18334867138297147532

> <PUBCHEM_SHAPE_MULTIPOLES>
563.37
11.07
5.51
1.23
13.18
0.53
0.06
-3.9
-2.04
-7.9
-0.35
-0.16
-0.08
0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
1213.75

> <PUBCHEM_SHAPE_VOLUME>
307.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$