51116281
  -OEChem-05042403453D

 40 42  0     0  0  0  0  0  0999 V2000
    6.3773   -2.2683    0.1990 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9433    0.1578    0.5845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970   -0.9658   -1.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2107    1.4782   -0.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370    0.3878    0.0271 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837    0.1449    0.2144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4851   -0.4578    0.3262 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    0.1931   -0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758   -0.1853   -0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379   -0.9249   -0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412    1.1219    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -1.1140   -0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653    0.9327    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840   -0.6078    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9651    1.6289    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2887    1.4762    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585   -0.3834   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3307    0.0033    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1004   -0.3043    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131    0.9810   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330   -1.1280    1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4979    0.8271   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179   -1.2818    1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4263    0.4093   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8315   -0.1209   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0856   -1.6371   -1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3896    1.9945    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969   -1.9843   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992    1.6777    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4186    2.5578    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5187   -0.2344    0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0603    2.2239    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480    1.8642   -0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3285   -1.8924    1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0364    1.6255   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7738   -2.1685    1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8480   -1.3091    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5407    0.5922   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9202   -1.0736   -0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0714   -0.2663    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  2  0  0  0  0
  4 24  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 31  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  7 37  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51116281

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
94
98
33
4
92
68
60
2
80
41
90
17
88
59
43
36
83
26
79
11
57
101
53
18
89
37
50
99
32
56
10
39
46
81
9
52
48
58
8
54
67
85
107
71
95
76
104
77
42
63
27
15
21
74
20
70
31
66
78
93
7
75
23
108
65
97
106
62
3
64
45
96
38
82
34
61
6
35
72
102
25
69
5
47
73
19
29
100
91
105
22
44
86
51
49
40
103
28
12
14
87
16
84
24
13
55
30

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.38
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.5
15 -0.04
16 -0.04
17 0.63
18 0.08
19 0.12
2 -0.23
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.57
25 0.06
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.37
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.37
4 -0.57
5 -0.29
6 -0.54
7 -0.55
8 0.12
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
1 7 donor
5 5 6 14 15 16 rings
6 18 19 20 21 22 23 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
6

> <PUBCHEM_CONFORMER_ID>
030BF8F900000001

> <PUBCHEM_MMFF94_ENERGY>
106.711

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18411134775643866024
10299344 5 11241971481908694201
11315181 36 18272093816476357489
11719270 70 18130787837364949222
12236239 1 15482680048347675819
12838862 33 17846203467424292656
13533116 47 17968087578189908843
13885169 127 18260266326683089933
13914758 101 18040997306734806881
14123256 10 16128657453329195525
14251764 18 18202567267486768329
14251764 46 18410856563945332392
15131766 46 17974291229554203204
15142383 8 18408322194671667972
15183329 4 18260548892206753176
15301273 46 17821727221560742270
15419008 47 18040990744067789293
15461852 350 18202002170524336127
15510794 2 18113340816993790082
15840311 113 18411420653147139316
15849732 13 18411419526968519292
16120349 18 18411416245803616620
17093844 174 17821730555378400393
18335252 98 18201723977240697599
19489759 90 18040437698355456745
20157964 124 18272091578698357566
21095086 128 10231755583208241061
21150785 3 14549020987339853396
21267235 1 18342462501131244334
21792934 111 18272078389159831568
22224240 67 17240481424812909042
23035841 295 13551191104010507417
23559900 14 18334856173245946137
249057 3 17095526223065303599
335352 9 17846785122704034676
34797466 226 11167938065924195258
4073 2 17967820508892140050
4325135 7 17203609294239284181
4340502 62 18040150735064994490
5758199 1 15841557366451570215
59755656 520 18334006224903943007
67123 10 18411981382237763223
8209 1 18412826893483560121

> <PUBCHEM_SHAPE_MULTIPOLES>
485.79
25.15
1.58
0.91
14.73
0.24
-0.06
-2.92
0.63
-2.19
0.07
0.37
0.19
1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1041.357

> <PUBCHEM_SHAPE_VOLUME>
268

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$