14780962
-OEChem-10171917073D
77 81 0 1 0 0 0 0 0999 V2000
1.5284 1.6074 0.9646 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7728 -2.6117 0.7786 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6952 -0.0773 -0.6690 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1656 -4.3940 -0.5498 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2253 1.2282 2.6676 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9973 3.8397 0.8180 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8405 0.0988 0.2315 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9789 -2.8921 -0.7371 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7999 -3.7079 -0.9748 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4079 -2.3874 1.0317 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4659 0.9412 -0.0647 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3021 0.1556 -0.0443 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7336 0.1285 0.5835 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6215 1.5306 0.0095 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5462 -1.4578 -0.9638 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1969 1.4317 -0.6340 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8099 -0.0192 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9329 -1.1736 1.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4490 -2.2146 0.3875 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2903 -0.3363 -1.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5168 2.7913 -0.8127 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2648 -1.4771 -1.8151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5069 2.5181 -0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4399 3.9937 -0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6044 1.9550 1.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8142 0.6352 0.1930 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7540 3.6382 -1.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0364 1.3121 1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6191 -3.4923 0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4215 2.8459 0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4119 2.7979 -2.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7125 -0.7571 0.0660 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1013 -2.0107 -0.7178 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2931 -2.7208 -0.0754 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8887 -0.5152 0.9834 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4224 -1.7377 0.2330 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9751 0.5337 1.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6851 -0.5568 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3877 -1.8324 -1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2799 1.0015 -1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8174 0.0826 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7494 0.7053 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6697 -1.0521 2.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0033 -1.4890 1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4625 0.4427 -2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2967 -0.7383 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7514 -2.4410 -1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5603 -1.3729 -2.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1553 3.0909 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1847 2.0768 -1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6482 4.3546 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0211 4.8422 -1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6473 1.1123 2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6584 2.4395 1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3064 2.7474 1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3368 -0.0726 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5537 3.3258 -2.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3899 4.5290 -1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3357 2.2421 0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5628 -3.3157 0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6801 -3.9763 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8204 2.6628 -2.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9535 3.7472 -2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1726 2.0113 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3346 -1.8206 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6271 -5.2031 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3253 -1.0504 1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3221 -1.7569 -1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9870 -3.2603 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5043 -0.8036 1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9065 -1.4441 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7631 -3.1264 0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5583 1.4158 1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8031 0.1422 1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0606 -3.2617 -1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9898 -2.6516 1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1499 1.6133 0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 30 1 0 0 0 0
2 19 1 0 0 0 0
2 65 1 0 0 0 0
3 26 1 0 0 0 0
3 32 1 0 0 0 0
4 29 1 0 0 0 0
4 66 1 0 0 0 0
5 28 2 0 0 0 0
6 30 2 0 0 0 0
7 32 1 0 0 0 0
7 35 1 0 0 0 0
8 33 1 0 0 0 0
8 72 1 0 0 0 0
9 34 1 0 0 0 0
9 75 1 0 0 0 0
10 36 1 0 0 0 0
10 76 1 0 0 0 0
11 37 1 0 0 0 0
11 77 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
12 38 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 28 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
14 25 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
15 22 1 0 0 0 0
15 39 1 0 0 0 0
16 21 1 0 0 0 0
16 26 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 29 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 24 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 27 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 27 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
32 33 1 0 0 0 0
32 67 1 0 0 0 0
33 34 1 0 0 0 0
33 68 1 0 0 0 0
34 36 1 0 0 0 0
34 69 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
35 70 1 0 0 0 0
36 71 1 0 0 0 0
37 73 1 0 0 0 0
37 74 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
14780962
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
39
28
16
12
54
46
57
17
22
49
19
23
9
20
14
5
35
56
55
2
48
24
38
29
36
41
6
47
43
8
3
25
15
26
42
10
59
7
45
31
13
33
30
21
50
1
51
52
4
44
37
53
18
11
58
34
40
27
32
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.43
10 -0.68
11 -0.68
13 0.06
19 0.28
2 -0.68
21 0.06
26 0.56
28 0.45
29 0.28
3 -0.56
30 0.66
32 0.56
33 0.28
34 0.28
35 0.28
36 0.28
37 0.28
4 -0.68
5 -0.57
59 0.06
6 -0.57
65 0.4
66 0.4
7 -0.56
72 0.4
75 0.4
76 0.4
77 0.4
8 -0.68
9 -0.68
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
5 1 16 21 26 30 rings
6 14 16 21 23 24 27 rings
6 7 32 33 34 35 36 rings
8 12 13 15 17 18 19 20 22 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
37
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
13
> <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>
00E18A2200000027
> <PUBCHEM_MMFF94_ENERGY>
176.4588
> <PUBCHEM_FEATURE_SELFOVERLAP>
101.689
> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 17760373188741504151
10483366 6 18118664558354541669
10622 236 17982724475085954671
11135609 12 18334573590188616009
11135926 11 18047751791305942829
11578080 2 18128519622482236025
12107183 9 18339374028476147875
12422481 6 18059017181216769670
13544653 18 18409729534852773380
13782708 43 18337387116470740450
14068700 675 17487870450441574421
1454969 45 18336265756180597788
14659021 117 18260822661964629250
14840074 17 18272649073763595614
15361156 5 18114760260413463888
15927050 60 17549258590229742412
16110190 28 18271531900829449315
17349148 13 16299244393403809392
17492 89 18192713569481752083
1813 80 18260275113975369708
18608769 82 18340770348167063454
19315092 285 17630604742138853147
19611394 137 18268982095828588378
20764821 26 18115612433322582666
20775530 9 18338791321013950443
21033650 10 16371548355329721981
21133410 52 17764862890393106838
21458453 9 18268136725651970240
22122407 14 16200141054509635240
23559900 14 18337380652043591801
3380486 145 18339927000240163705
3737641 26 18271808978403142638
3886686 26 18128268796106033275
392239 28 18338797797988397250
4280585 95 18261662723081530715
4409770 3 17972878051800132269
463206 1 18336272262243758947
5080951 261 17533480245729911108
5104073 3 18200868492495348898
613672 6 18335968835720918319
7970288 3 18335136539757487179
> <PUBCHEM_SHAPE_MULTIPOLES>
696.88
13.34
5.33
1.62
13.47
0.12
-0.19
12.7
-3.62
-0.69
1.39
-1.18
-0.62
0.14
> <PUBCHEM_SHAPE_SELFOVERLAP>
1502.085
> <PUBCHEM_SHAPE_VOLUME>
379.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$