22727978
  -OEChem-04262415333D

 48 50  0     0  0  0  0  0  0999 V2000
    0.8220    1.6605   -0.9646 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    2.5497    0.3137 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419    0.5116    1.8805 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2162   -0.4777   -1.1790 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1985   -2.0739   -0.1204 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1605   -0.4740    0.9948 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -3.1853    0.3565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186   -5.0753    0.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479   -5.4383   -0.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040    3.5124    0.3584 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045    3.0730   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197    3.2091   -0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8915    3.9402    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550    2.3231   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749    1.5532   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7963    0.8216    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637   -1.2806   -0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264    0.6648    0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7044    1.6998   -1.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9211    0.0676   -0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1371    0.0695   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831   -1.8696    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831    5.2631    0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2076   -0.0770    0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855    0.9579   -1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3170    0.2381    1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597   -1.1103    1.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024   -2.0791   -2.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4003   -0.7229   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780   -3.4873    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572   -4.7638    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703    4.2669   -1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202    2.7278   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    2.3890   -2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049    0.5182   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765    5.9326   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240    5.1704    1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4548    5.7342    1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942   -0.7667    1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5976    1.0860   -1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    0.8148    2.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940   -1.5568    2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967   -1.4789   -2.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901   -2.9167   -1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274   -2.4685   -2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082   -3.6225    1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045   -2.6886    0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193   -5.9059   -0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 29  1  0  0  0  0
  5 29  1  0  0  0  0
  6 29  1  0  0  0  0
  7 22  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 48  1  0  0  0  0
  9 31  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 26  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  2  0  0  0  0
 17 28  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 29  1  0  0  0  0
 22 27  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  2  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 30 31  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22727978

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.08
10 -0.57
11 -0.14
12 0.41
13 0.05
14 0.33
15 0.05
16 0.1
17 -0.14
18 0.19
19 -0.15
2 -0.33
20 -0.15
21 -0.14
22 0.08
23 0.18
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.14
29 1.16
3 -0.19
30 0.34
31 0.66
34 0.15
35 0.15
39 0.15
4 -0.34
40 0.15
41 0.15
42 0.15
48 0.5
5 -0.34
6 -0.34
7 -0.36
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 8 9 31 anion
5 1 10 11 13 14 rings
6 15 18 19 21 24 25 rings
6 16 17 20 22 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
015ACD2A00000001

> <PUBCHEM_MMFF94_ENERGY>
67.6333

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.66

> <PUBCHEM_SHAPE_FINGERPRINT>
10940486 97 16821943214639531062
1100329 8 18194398025389914576
11014199 57 17832987144284910178
12156800 1 8714943129077258256
13150687 139 17825409615933599628
1361 2 18410575127950609203
13692114 37 17766829907482328910
14659021 117 16894532985047584506
14863182 85 18409730703395491204
15419008 42 17899103093735258637
15483637 11 17688872364067371534
15721738 15 17684625668319905023
15927050 60 17833550480980631820
19930381 70 18336825286543180523
20028762 73 18342454842324010054
20775438 99 18200308969688693486
20775530 9 17472699131198338634
21285901 2 17530674416383317757
23559900 14 18120361060859965720
3882209 13 17324323382736027795
4616759 239 16759410711555874546
463206 1 18194681707473393845
5309563 4 18339923705872841765
613672 6 18049136913652211543
6609424 69 16815776573019638858

> <PUBCHEM_SHAPE_MULTIPOLES>
593.98
10.51
7.23
1.39
16.86
5.17
-0.08
2.54
-1.18
-6.07
0.08
-0.51
0.18
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
1255.362

> <PUBCHEM_SHAPE_VOLUME>
339.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$