5891
  -OEChem-04252409063D

 63 66  0     1  0  0  0  0  0999 V2000
   -0.4137    2.5776    1.3397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764    0.7216   -1.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952    5.3586    1.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220    2.0336   -1.8453 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224   -4.5689    0.6126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290    1.0993    0.2759 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528    1.9720    0.1560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1330    1.3701    0.0788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819   -1.3129    0.0303 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8113    1.7568    0.0667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9882   -0.9966   -0.3709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859   -2.3058   -0.3043 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099    2.7273   -0.3080 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1943    1.8364   -0.8273 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6357    3.4459    0.8601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5210    1.4452    0.4579 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0118    4.7740    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481   -0.1500    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286    1.6863   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797    1.9779    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6229    0.9030    0.0497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8155    0.0397   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9311   -0.4062   -0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5926   -1.0962   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9686   -1.5173   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382   -2.3384   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463   -2.3728    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017   -1.6872   -1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6468    0.2952   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7950   -2.1823   -0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571   -3.3983    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -2.7128   -0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902   -3.5684    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681   -5.4063    1.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616    3.4207   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728    2.4122   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199    3.6169    1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428    0.5889    0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    1.5947    1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710    5.4613    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    4.6331   -0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1801    1.0623   -2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514    3.0446    0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393    0.6956    1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845    6.2031    1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407   -0.2596   -1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9428   -0.7546   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6239    2.5911    0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5750    1.2714    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858   -3.3226   -0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1511   -2.2480    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864   -1.0403   -1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954    0.7682    0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3121    0.9586   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7317    0.1966   -0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5020   -2.6741   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6737   -2.8933    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8624   -1.9493   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340   -4.0256    1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066   -2.8421   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927   -5.9615    1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -4.8412    2.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -6.1457    1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 42  1  0  0  0  0
  3 17  1  0  0  0  0
  3 45  1  0  0  0  0
  4 19  2  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 39  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 18  1  0  0  0  0
  9 26  2  0  0  0  0
 10 21  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 24  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 24  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 31  1  0  0  0  0
 27 51  1  0  0  0  0
 28 32  2  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 33  2  0  0  0  0
 31 59  1  0  0  0  0
 32 33  1  0  0  0  0
 32 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5891

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.56
10 -0.99
11 -0.84
12 -0.62
13 0.3
14 0.28
15 0.28
16 0.54
17 0.28
18 0.11
19 0.57
2 -0.68
20 0.04
21 0.33
22 0.23
23 0.14
24 0.41
25 -0.14
26 0.47
27 -0.15
28 -0.15
29 0.37
3 -0.68
30 0.37
31 -0.15
32 -0.15
33 0.08
34 0.28
39 0.37
4 -0.57
42 0.4
43 0.15
45 0.4
48 0.36
49 0.36
5 -0.36
50 0.15
51 0.15
52 0.15
59 0.15
6 0.05
60 0.15
7 -0.73
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 10 cation
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 7 donor
3 11 12 24 cation
3 6 8 20 cation
3 9 12 26 cation
5 1 13 14 15 16 rings
5 6 8 18 20 22 rings
6 25 27 28 31 32 33 rings
6 9 12 18 22 24 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000170300000001

> <PUBCHEM_MMFF94_ENERGY>
94.5425

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.528

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18049710017573556770
13140716 1 18410854348343776294
1361 2 18335420192519649482
14068700 675 18337389319467099090
14394314 77 18341900671183716417
15264996 151 18334856083278115769
15320467 1 18410574015269599866
15403338 16 18410007711305293807
16114785 44 15473354304697514512
16993438 75 17609788852511294890
19026451 147 18335696105482466258
19319366 153 18336264647599215174
20764821 26 18262534657683713642
21133410 171 17687417392515123319
21133410 52 18262228904001423994
21792965 20 17843936266464597761
23559900 14 18198336458876914257
3004659 81 18334015003843047556
3882209 13 17613962258868101442
46194498 28 17677328445558794909
463206 1 18339646757839413094
5309563 4 18341613702700610476
59755656 215 18336262444354279951
6443956 14 18410576227298842940

> <PUBCHEM_SHAPE_MULTIPOLES>
635.49
12.62
6.91
1.16
13.95
0.25
0.05
6.37
-2.46
-4.17
3.53
-0.78
-0.06
-2.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1361.877

> <PUBCHEM_SHAPE_VOLUME>
348.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$