63047698
  -OEChem-05072409233D

 36 37  0     1  0  0  0  0  0999 V2000
    5.7837    1.1738   -1.0044 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584    1.9962    0.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7458    0.4486   -0.9809 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835   -2.1547    0.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673   -0.4985    0.3885 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790    1.3608   -0.3927 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839   -1.3615    0.8277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0453   -0.8809    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528   -1.5447    2.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423    0.3455    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913   -1.6572   -0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851    0.7956    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312    0.0193   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343   -1.2072   -0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6373   -0.9822    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    0.0324   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549   -0.2627   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4334    2.7273    1.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4444   -0.4045   -1.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297    2.0547   -0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743   -2.3521    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2753   -0.5894    2.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557   -2.1941    2.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046   -2.0004    2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936    0.4988    0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212    0.9131    1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180   -2.6148   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578   -1.8624   -1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4609   -1.2177   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653    3.6530    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851    3.0197    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2897    2.1872    2.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965   -0.5310   -2.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7015   -1.3623   -1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3886    0.0921   -2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.1239   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 25  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63047698

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
95
3
71
24
84
65
86
60
80
44
81
90
6
51
34
92
75
73
85
50
87
45
78
69
94
91
7
88
40
36
96
89
19
26
47
70
63
39
68
23
8
59
9
83
37
20
43
28
52
82
22
57
29
74
2
42
56
55
38
76
27
58
66
72
67
18
32
54
17
31
21
49
33
35
16
77
41
93
53
48
30
61
10
64
12
15
46
4
11
25
79
62
5
14
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 -0.15
11 -0.15
12 0.08
13 0.08
14 -0.15
15 0.72
16 0.14
17 -0.11
18 0.28
19 0.28
2 -0.36
20 0.23
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
36 0.15
4 -0.57
5 -0.73
6 -0.57
7 0.44
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
5 1 6 16 17 20 rings
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03C2081200000001

> <PUBCHEM_MMFF94_ENERGY>
56.6726

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 17822010951395328862
10871710 139 18338802213178191669
12363563 72 14117805725782742914
12633257 1 17531238500919722032
12788726 201 18060699468688602691
13583140 156 13479412846350949814
14251764 38 18200593739248529672
14848178 96 18115030818047746444
14931854 50 18412829092459921580
15183329 4 18334582322437403750
16994733 274 16878489152441729685
17357779 13 13901908860941963618
17959699 21 18187636986371807037
1813 80 17539106382337101818
18186145 218 17749116552042409770
193927 3 12895078456694567246
19784866 240 13614241529222540199
20300324 65 18202567284587580953
20612939 158 18187645769975806294
20693207 138 16128359515431882231
20871999 31 17775287161981518259
21033648 29 16443062794490857422
212916 134 13551463731892658413
21315763 76 18187079585701118868
21618674 25 15647325300331193883
21864079 5 18190469259373665008
22079108 93 17822870722644367651
22926399 37 18260543429298411511
23366157 5 17910116807216609255
23402655 69 18411422813045540886
235170 7 16630538331910621316
23559900 14 18129091406570922736
312425 83 17844831216957457148
351380 3 11167946857411104876
4028521 119 18260546744733699676
474 4 18113620097051937706
58807428 26 11098128912946148505
633830 44 18189628132915002506
9981440 41 18046342200667138290

> <PUBCHEM_SHAPE_MULTIPOLES>
387.87
11.99
2.31
1.59
6.9
0.91
0.45
4.48
-7.26
0.05
0.92
-1.43
-0.03
-1.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
804.293

> <PUBCHEM_SHAPE_VOLUME>
224.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$