465951
  -OEChem-04252407443D

 44 46  0     1  0  0  0  0  0999 V2000
   -7.3111   -0.6776    0.5809 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9929    2.1563    0.1145 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222    1.1183   -0.7494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019    2.5677   -0.4607 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7315   -1.8466    0.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585    0.2280   -0.5431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2232   -0.3559    0.1121 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958   -0.0337    0.8989 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105   -0.2984   -0.6262 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2285   -0.8799   -0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7997    0.1574    1.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9027   -1.4941   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483    0.0817   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1877   -0.5998    0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398   -0.2091   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2251    0.6552    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3457   -1.1548   -0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0905    1.4124   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8519    1.2091   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228   -1.1894   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300    1.0657   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009   -1.3328   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6674   -0.7064    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8994    0.1269    0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2954   -0.6346   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0777   -1.1627   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516   -1.7438   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2148    0.9912    1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7705   -0.6312    2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8634   -2.3702    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4013   -1.7683   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473   -1.6816    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688   -0.1641    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6251    1.0391    2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2517    1.4723    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3807   -0.3328   -1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8270   -2.0221   -1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    2.2218   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393   -2.0944   -0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103   -2.3404   -0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5600    0.9179    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7849   -0.5145    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9841    0.8757    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8453    0.6279    1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  2  0  0  0  0
  5 23  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 16  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
465951

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
134
86
97
9
128
42
82
104
79
50
130
3
67
61
52
110
106
17
7
100
74
141
48
43
85
90
37
68
103
66
12
14
143
92
39
101
19
60
54
89
75
126
40
118
5
34
144
25
96
88
38
27
10
30
53
127
24
6
120
115
51
56
135
132
138
78
83
26
57
91
33
111
49
73
95
55
129
113
16
62
15
136
28
59
125
117
99
63
71
45
69
123
11
137
84
114
8
32
77
72
109
47
105
65
58
87
29
139
21
98
121
41
76
119
23
80
122
70
108
81
133
44
131
94
36
4
22
124
140
35
18
142
31
116
20
64
107
2
102
112
93
13
46

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.46
10 0.3
11 0.37
12 0.37
13 0.12
14 0.3
15 0.1
16 0.23
17 0.23
18 0.78
19 -0.15
2 -0.19
20 -0.15
21 0.19
22 -0.15
23 0.57
24 0.06
3 -0.43
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.37
5 -0.57
6 -0.48
7 -0.84
8 -0.73
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 7 cation
1 8 donor
5 3 6 9 10 18 rings
6 1 7 11 12 16 17 rings
6 13 15 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00071C1F00000001

> <PUBCHEM_MMFF94_ENERGY>
69.6849

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16415477168646822226
106641 1 18341326769564031600
10670039 82 8214153949251990727
11315181 36 14418137300897224311
12166972 35 18343020004196040976
12236239 1 18412545431069894038
12516196 113 18409727357731336368
12596602 18 17846497028449680042
12760667 363 18260547823102793737
13533116 47 18040433287176390514
13668630 136 16081369631556683914
13685833 64 17894911824171480138
13862211 1 18410293640431816391
13885169 127 14851596661676767735
14123256 10 9727635003388376299
14251764 18 18413390955717330172
14251764 46 17704071807125830082
14849402 71 18059291097399920552
15048467 5 11672063038482546147
15301273 46 17489314070912756596
15461852 350 16487247790519270045
15716309 27 18342455941407966762
1813 80 17386010512687633566
18335252 98 11815894587657120581
20028762 73 18342738537255773286
21033648 29 17346018061997064586
21130935 74 18060421292142157334
21150785 3 11746938689528482147
21267235 1 18335143077124407790
21792934 111 18411976975623079401
221357 26 11963389648559340830
22224240 67 18131626803628803630
23198884 109 10881398725275222223
23402539 116 18341894100204701309
23522609 53 18119281482155351309
23559900 14 17531814687213568525
23569917 315 18340491157691857991
23622692 88 18334011705229016974
25147074 1 18198340847789620108
335352 9 18335983150799293983
3383291 50 18186523223879695379
34797466 226 15841284752377493257
4325135 7 14117512160451832581
4340502 62 15626227918166539830
5104073 3 18269282424993835985
59682541 35 18272088331070053490
59755656 215 15791726390957102731
59755656 520 14261344760954359108

> <PUBCHEM_SHAPE_MULTIPOLES>
457.93
20.37
1.73
1.01
11.18
0.59
0.16
-6.31
6.97
-0.02
-0.29
-0.27
0.01
-1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
950.497

> <PUBCHEM_SHAPE_VOLUME>
264.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$