5265
  -OEChem-04182404343D

 55 58  0     1  0  0  0  0  0999 V2000
   -4.4950    3.5653    0.6610 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151   -2.9047    0.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9523   -2.6792    0.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378    0.5702    0.0669 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.0852   -2.2457    0.1187 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9652   -0.8964    0.3575 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125   -0.7753    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -1.1839   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239   -0.9098    1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134   -2.4046   -1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241   -2.1492    1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349   -1.6891    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893    0.4925    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533   -3.3678    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    1.8000   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369   -3.4552   -1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3636    3.0106   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    1.9213   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431   -2.1841   -1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7428    4.2467   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869    3.1573   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4147   -1.8257   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544    4.3201   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7042   -0.3866   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414    0.5008   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0230    0.0029    1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110    1.8476   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2924    1.3498    1.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363    2.2721    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287   -0.3672   -1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812   -1.4004   -1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -0.0356    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448   -0.9484    2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6124   -3.3175   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -2.4743   -1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193   -2.0671    2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -3.0537    1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0657    1.0226    1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    0.8280   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9021   -1.2704    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -4.3166    0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384   -3.2511    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442   -4.2896   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237   -3.7303   -2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4479    3.0092   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5521    1.0580   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535   -1.3540   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342   -2.3310   -2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400    5.1524   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942    3.2150   -0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709    5.2823   -0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4103    0.1942   -2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0643   -0.7028    2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8714    2.5657   -1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444    1.6810    2.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 12  2  0  0  0  0
  3 22  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
 18 21  2  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 23  2  0  0  0  0
 20 49  1  0  0  0  0
 21 23  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 28  2  0  0  0  0
 26 53  1  0  0  0  0
 27 29  2  0  0  0  0
 27 54  1  0  0  0  0
 28 29  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5265

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.19
10 0.27
11 0.27
12 0.57
13 0.67
14 0.27
15 0.1
17 -0.15
18 -0.15
19 0.06
2 -0.57
20 -0.15
21 -0.15
22 0.42
23 -0.15
24 0.09
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.19
3 -0.57
4 -0.84
40 0.37
45 0.15
46 0.15
49 0.15
5 -0.81
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
6 -0.73
7 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 cation
1 6 donor
5 4 6 7 12 13 rings
6 15 17 18 20 21 23 rings
6 24 25 26 27 28 29 rings
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0000149100000001

> <PUBCHEM_MMFF94_ENERGY>
81.7562

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.677

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 15592409890997355826
1100329 8 18409443692047245044
11059048 146 17757285042995123764
11273773 38 18338239237122559829
11513181 2 18129949012950553902
11578080 2 17559936879675675370
12107698 1 18337668715416017843
12422481 6 18197751415843123562
12633257 1 18410855430369528149
12978246 48 18411983602430309545
13122387 1 18411139143161531661
13583140 156 17967812726422052875
14117953 113 17980198582731839077
14251764 38 18338802315829346473
14279260 333 17390224828745533874
14466204 15 18336817672078257682
14790565 3 17975698604522009044
1601671 61 18412262822807438110
16087824 20 18121499059801126660
17921350 177 18044359544435906221
19311894 1 18411413973497190575
19930381 70 16465296358329309383
20567600 299 18342457053857588560
21796203 349 17976859456392392760
21864079 5 18340204193313399791
22113638 7 18339359660871863653
3388396 114 17622992908912966805
5081480 168 17342975600883615239
5895379 119 18269827787124660720
6371009 1 18341033212290708599

> <PUBCHEM_SHAPE_MULTIPOLES>
562.85
10.06
5.89
1.22
3.18
3.39
-0.09
3.03
-1.47
-0.82
0.75
0.8
-0.38
-1.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
1209.45

> <PUBCHEM_SHAPE_VOLUME>
309.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$