23988618
  -OEChem-05072406443D

 55 59  0     0  0  0  0  0  0999 V2000
    7.5973   -3.1597    0.1183 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330    1.7674    1.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8148   -1.6822    0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889    2.0674   -0.4518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793   -1.2467   -0.3626 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734    1.0034    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254    1.7990   -0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5649    0.0640    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248    0.5646   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899    3.2421   -0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    2.7837   -1.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214    0.9200    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -1.2338    1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272   -0.0656   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    4.1668   -1.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0142    3.9185   -2.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8295   -0.1704    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9290   -0.7582   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650   -0.5925    1.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355   -1.7403   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -1.7680   -0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -1.6024    1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6994   -2.1901    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -1.4624    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517   -2.5088   -1.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7119   -1.9531   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979   -2.9997   -2.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8281   -2.7218   -1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9862   -0.3826    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7833    0.6870   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3607   -0.1432    2.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9550    1.9961    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5325    1.1659    2.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3296    2.2356    1.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713    3.3762   -0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437    2.6197   -2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598   -1.3490    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076   -1.3355    1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202   -2.0622    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185    0.4869   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8399    5.0930   -1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869    4.6807   -2.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972   -0.4400   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5988   -0.1514    2.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435   -2.2244   -1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2497   -1.9324    2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3511   -0.8814    0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768   -2.7311   -2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7885   -3.5982   -3.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7964   -3.1065   -1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5123    0.5286   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5195   -0.9725    2.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8017    2.8289   -0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8243    1.3524    3.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4643    3.2547    2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 12  2  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 14  2  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 35  1  0  0  0  0
 11 16  2  0  0  0  0
 11 36  1  0  0  0  0
 12 17  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  2  0  0  0  0
 19 44  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 51  1  0  0  0  0
 31 33  2  0  0  0  0
 31 52  1  0  0  0  0
 32 34  2  0  0  0  0
 32 53  1  0  0  0  0
 33 34  1  0  0  0  0
 33 54  1  0  0  0  0
 34 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23988618

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 -0.19
10 -0.18
11 -0.11
12 0.57
13 0.18
14 0.48
15 -0.15
16 -0.15
17 0.09
18 -0.15
19 -0.15
2 -0.57
20 0.18
21 -0.15
22 -0.15
23 0.19
24 -0.15
25 -0.15
26 0.08
27 -0.15
28 -0.15
29 0.08
3 -0.17
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 0.15
36 0.15
4 0.33
40 0.06
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.63
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
6 -0.24
7 -0.2
8 -0.18
9 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 acceptor
5 4 6 7 8 9 rings
6 17 18 19 21 22 23 rings
6 20 24 25 26 27 28 rings
6 29 30 31 32 33 34 rings
6 4 7 10 11 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
1

> <PUBCHEM_CONFORMER_ID>
016E098A00000003

> <PUBCHEM_MMFF94_ENERGY>
107.4221

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.774

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18188497860916043146
10653451 467 17696480585331576543
10721379 63 18190474929543178236
10815517 723 18409729525930516545
11059845 2 18060140912481495947
11331351 85 18411982421304032856
11672396 43 18337950212400614127
11991303 11 17099443589463592476
12107183 9 18413109459308130535
12128747 34 16844733002326917514
12422481 6 18343581845635897679
13008946 267 18192997238997795372
13383668 254 16127217102341132178
14117953 113 18337110043709232685
14347424 109 18131345315798359544
14675019 173 18186803547878789340
14739800 52 17770216381911532225
14856354 85 17676213476845035899
14955137 171 18186522089934170084
15021287 119 18334576854421724601
15320294 125 18412268307728777073
15392192 29 18408330986559965274
15475509 8 18337685135017630574
16120349 21 18340769243273323788
17818456 19 18273501186648458429
1813 80 18335973255869545886
19246450 95 18265608793573815817
21987440 362 17344080567684424089
22033318 11 18336563641874263473
22440779 20 16805593725589079821
2260408 40 18267013028905438528
22849341 161 18259988188426664957
2303208 19 16298378106610268147
23522609 53 18264789785849263252
23569943 247 18189882146051132602
24771293 8 18266448984078105344
249057 25 18270962474861800951
3504750 166 18130497635199472247
397638 26 18130509626758127489
4197921 191 18268433623814003189
4516262 110 17755299312194971741
6058803 2 18124035899661675053
6299153 45 18412547617661915377
9555976 147 17774447187070476339

> <PUBCHEM_SHAPE_MULTIPOLES>
670.73
20.05
4.5
2.2
2.7
2.84
-0.25
-9.88
-11.87
-1.68
3.16
1.91
0.43
-4.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1496.666

> <PUBCHEM_SHAPE_VOLUME>
357.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$