5362460
  -OEChem-04252408563D

 62 68  0     1  0  0  0  0  0999 V2000
    0.6089    0.3112    1.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148   -1.9656    0.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142    2.4941    0.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185   -4.1356   -0.1910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430    0.9036   -1.4330 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736    0.0217    0.4646 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5963   -3.3525   -1.0218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4899    3.6640    1.2122 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201   -0.3085    0.8831 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7469   -1.2725    0.0185 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8874   -0.4273   -0.6364 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5577   -0.8094    1.4169 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8157    0.2803    1.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018    0.7834    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404    0.7208   -1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1141    0.8940    1.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3321   -1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028   -2.0600    0.6863 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8800   -2.0236   -0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148    1.1230    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6189   -2.3631   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0312    0.5976   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857    2.3569   -1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464    2.1370   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    2.7687   -1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0495   -3.0802    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223    1.7781   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147   -2.8527    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706    2.2246   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187   -1.9789    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598   -3.5139   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4923   -1.7862    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2913    1.6458   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2934    3.2116    0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1793   -2.4905   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5404    2.0848   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5851    3.0872    0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115   -2.0391    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4801   -1.1004   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290   -1.0551    2.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0773   -0.5215    2.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2820    1.0434    2.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1516    0.2853   -2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0863    1.5078   -1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9053    1.8803    1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7861    1.0681    2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -2.9240    1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2975   -2.3142   -1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697   -2.9073   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9028    1.5742   -0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5293   -0.0727   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7213    0.7260    0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439    2.8259   -2.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035    3.5655   -1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668   -1.4419    1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204   -4.2087   -1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0093   -1.1074    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2297    0.8612   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504    3.7066    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2518   -2.3751   -0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4501    1.6550   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5348    3.4643    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 18  1  0  0  0  0
  2 26  1  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 26  2  0  0  0  0
  5 27  2  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 31  1  0  0  0  0
  7 35  2  0  0  0  0
  8 34  1  0  0  0  0
  8 37  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  1  0  0  0  0
 12 18  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  2  0  0  0  0
 19 48  1  0  0  0  0
 20 24  2  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 25  2  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 25 54  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 33  1  0  0  0  0
 29 34  2  0  0  0  0
 30 32  2  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 35  1  0  0  0  0
 32 57  1  0  0  0  0
 33 36  2  0  0  0  0
 33 58  1  0  0  0  0
 34 59  1  0  0  0  0
 35 60  1  0  0  0  0
 36 37  1  0  0  0  0
 36 61  1  0  0  0  0
 37 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5362460

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 -0.36
10 0.14
11 0.27
12 0.28
14 -0.14
15 0.14
16 0.27
17 -0.14
18 0.42
19 -0.29
2 -0.43
20 0.08
21 -0.29
22 0.27
23 -0.15
24 0.08
25 -0.15
26 0.63
27 0.63
28 0.09
29 0.09
3 -0.23
30 -0.15
31 0.16
32 -0.15
33 -0.15
34 0.16
35 0.16
36 -0.15
37 0.16
4 -0.57
48 0.15
49 0.15
5 -0.57
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.81
60 0.15
61 0.15
62 0.15
7 -0.62
8 -0.62
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 acceptor
1 8 acceptor
5 1 9 12 14 20 rings
6 14 17 20 23 24 25 rings
6 6 9 10 11 13 16 rings
6 7 28 30 31 32 35 rings
6 8 29 33 34 36 37 rings
6 9 10 11 14 15 17 rings
6 9 10 12 18 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0051D31C00000001

> <PUBCHEM_MMFF94_ENERGY>
138.8733

> <PUBCHEM_FEATURE_SELFOVERLAP>
68.095

> <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 17683829948356554380
10675989 125 17396994925232321197
11513181 2 18129943373985944575
12107698 1 18263358247400379678
12156800 1 18194433076275126975
12422481 6 18411694379511951658
12788726 201 18193565698923563853
13140716 1 18193547883378562930
1361 2 18192716631772263785
14068700 675 18267017444210271095
15297060 5 18272090452699293883
15968369 153 18270116946193587027
20580484 21 16248849111006542889
20642791 13 18410287056130926434
20764821 26 18336830788776465311
21033648 29 18058996376869825002
21133410 90 17418089966855194337
22121540 332 17987499533635643824
244849 19 17417231235003922866
3052486 1 18334010592848239910
338550 245 18334304175358720925
3388396 114 17548133793680901189
4073 2 18272084985638838488
463206 1 18409450245935574613
469060 322 16805317790893261919
5080951 261 18119496978360418080
508706 21 18410014355646184399
5171179 24 18056754557938273489
5895379 119 18409731806874304398
6036956 94 16961283773751838780
653340 110 18341324565349016411

> <PUBCHEM_SHAPE_MULTIPOLES>
717.15
12.99
5.1
1.44
1.1
1.63
-0.08
-3.38
-1
-8.66
0.59
0.96
-0.4
-1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
1625.827

> <PUBCHEM_SHAPE_VOLUME>
367

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$