131751786
-OEChem-09042106573D
44 44 0 1 0 0 0 0 0999 V2000
-1.3038 0.7616 -0.2183 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1650 -1.2009 0.4575 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1839 -1.0331 -2.5271 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0323 -1.6841 0.8838 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6299 3.2064 -2.0384 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2699 3.8280 0.7243 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2592 -0.8234 -0.8669 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5571 2.7118 1.5781 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0413 -4.1506 1.6210 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7881 -0.5052 -0.6344 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9156 -1.3955 -1.1772 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3562 1.8141 -0.3354 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8760 -2.0667 0.0249 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1733 -1.2944 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5236 2.4452 -1.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2158 -1.2639 -0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6371 2.8091 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1370 -1.6204 -0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4074 -0.2555 0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9700 -3.2303 0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3347 -0.9074 -1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6052 0.4575 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5687 0.1315 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1783 -1.5886 1.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1025 4.8549 1.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0619 -0.3393 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6429 -2.4556 -1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6622 1.4509 -0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6468 -2.4495 -0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3978 3.1053 -1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6587 1.6863 -2.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9676 -2.4280 -1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6810 0.0074 1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3818 -0.0810 -2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0852 -1.1613 -1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7887 1.2643 1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5016 0.6862 -0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4773 3.5921 -2.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8974 -1.9569 2.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4961 -0.5455 1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9916 -2.2091 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8862 5.6018 1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2060 4.4370 2.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8716 5.3386 1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
3 11 1 0 0 0 0
3 34 1 0 0 0 0
4 16 1 0 0 0 0
4 24 1 0 0 0 0
5 15 1 0 0 0 0
5 38 1 0 0 0 0
6 17 1 0 0 0 0
6 25 1 0 0 0 0
7 16 2 0 0 0 0
8 17 2 0 0 0 0
9 20 3 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
11 16 1 0 0 0 0
11 27 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
13 29 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
18 21 1 0 0 0 0
18 32 1 0 0 0 0
19 22 2 0 0 0 0
19 33 1 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
22 23 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
131751786
> <PUBCHEM_CONFORMER_RMSD>
1.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
83
12
64
37
66
79
95
94
27
98
86
91
76
33
102
92
61
7
47
4
32
67
42
35
45
75
17
31
97
54
59
80
16
99
101
63
73
53
85
87
65
82
52
57
25
55
88
13
39
50
48
15
43
56
71
29
28
46
36
2
3
58
41
77
38
44
23
49
40
72
90
30
6
60
22
70
93
84
78
11
51
34
68
74
69
18
10
20
96
8
14
81
100
19
26
89
24
5
21
62
9
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.56
10 0.56
11 0.34
12 0.34
13 0.62
14 -0.14
15 0.28
16 0.66
17 0.66
18 -0.15
19 -0.15
2 -0.56
20 0.36
21 -0.15
22 -0.15
23 -0.15
24 0.28
25 0.28
3 -0.68
32 0.15
33 0.15
34 0.4
35 0.15
36 0.15
37 0.15
38 0.4
4 -0.43
5 -0.68
6 -0.43
7 -0.57
8 -0.57
9 -0.56
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 acceptor
1 5 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 14 18 19 21 22 23 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
25
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3
> <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>
07DA5F6A00000001
> <PUBCHEM_MMFF94_ENERGY>
48.6284
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.806
> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18124315996064562273
10498660 4 18188486874642654180
12788726 201 17982156830405438333
128993 33 17835525921228969212
13140716 1 18410568457972049520
13149001 5 17973718374814904638
133893 2 17686591938338512623
14178342 30 18196922276638469464
14787075 74 18190183583813677495
14955137 171 18198642088501725655
17357779 13 18339631313131534300
18785283 64 17681568252758045021
20510252 161 18407477760945866566
20600515 1 18263661691282255782
21524375 3 17114090076530076821
23402539 116 18338223968925155982
23419403 2 16592287541691680985
23558518 356 17618494386010682003
283562 15 18336265656926760450
350125 39 17975411317815905294
469060 322 18114758052768690520
5265222 85 16458847701432595252
6443956 14 18341324599914918149
70251023 43 18127394675398568455
81228 2 18191873322995259631
> <PUBCHEM_SHAPE_MULTIPOLES>
462.55
6.56
5.38
1.86
1.98
5.58
-0.42
-4.22
-0.15
-1.15
2.75
-0.93
0.43
-0.23
> <PUBCHEM_SHAPE_SELFOVERLAP>
941.251
> <PUBCHEM_SHAPE_VOLUME>
264.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$