3386
-OEChem-12262018333D
40 41 0 1 0 0 0 0 0999 V2000
-4.8890 -0.2326 1.5144 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2489 -0.7521 -0.5604 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2626 1.3340 0.0532 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9228 0.5594 -0.8225 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0150 3.4020 -0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8384 0.2582 0.2325 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0921 1.1338 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1195 -1.2259 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7888 2.6305 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0930 -1.8912 -1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3977 -1.8928 1.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3912 0.4627 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3519 -3.2615 -1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6568 -3.2630 1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1979 -0.4234 -1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9894 1.2454 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1434 0.2602 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6338 -3.9473 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7372 4.8307 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5645 -0.5240 -1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3560 1.1448 0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6041 0.1523 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3903 0.4993 1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8265 0.8655 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5581 0.9177 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0662 2.9008 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3360 2.8564 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9000 -1.3792 -1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4198 -1.3685 2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4496 3.1621 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 -3.7935 -1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8772 -3.7970 2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7592 -1.0365 -2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3969 1.9537 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8370 -5.0139 0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6729 5.3862 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2960 5.1294 0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0659 5.1274 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1614 -1.2181 -1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7988 1.7624 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 22 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
5 30 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
11 14 2 0 0 0 0
11 29 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 18 2 0 0 0 0
13 31 1 0 0 0 0
14 18 1 0 0 0 0
14 32 1 0 0 0 0
15 20 1 0 0 0 0
15 33 1 0 0 0 0
16 21 2 0 0 0 0
16 34 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
3386
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
67
82
53
15
47
39
71
31
78
64
46
76
40
9
26
45
43
24
10
50
61
63
52
54
27
28
51
69
70
18
37
57
56
66
77
44
11
65
60
48
13
8
12
20
55
21
14
34
68
79
32
80
22
16
81
62
49
1
58
72
42
75
30
7
33
29
74
73
36
17
4
38
35
19
23
25
59
6
41
3
5
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.34
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.14
18 -0.15
19 0.27
2 -0.34
20 -0.15
21 -0.15
22 1.16
28 0.15
29 0.15
3 -0.34
30 0.36
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
39 0.15
4 -0.36
40 0.15
5 -0.9
6 0.42
8 -0.14
9 0.27
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 5 cation
1 5 donor
6 12 15 16 17 20 21 rings
6 8 10 11 13 14 18 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
22
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
00000D3A00000002
> <PUBCHEM_MMFF94_ENERGY>
54.3998
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372
> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18267018538773492221
11405975 8 18265616481723842913
12107183 9 17837497354278257033
12293681 160 17630056081510841560
12553582 1 18197208140618680190
12644460 14 18342465815421631835
12788726 201 17254293224030992938
13140716 1 18263921206439198386
13533116 47 18335427829419647811
13583140 156 18262511490677247405
13955234 65 18409453582971565874
14790565 3 18123752216592518204
14955137 171 18410852123920040738
15142526 21 17981602976824102200
15842332 3 17916847110899276591
1813 80 18053947251692303854
19784866 34 18268145555382381268
20600515 1 17552921724491071816
20645477 70 18336820910304107711
20832881 197 17899419684232406731
21049683 118 17836058432606967296
21344244 78 18128802067360958905
21421861 104 18341052921494411024
2255824 54 18412542115877303060
23557571 272 16515674516508624125
23559900 14 18338796706760365315
23566358 27 18341895194873157942
23845131 108 18119522395433596154
3091708 16 9328643120310613060
31174 14 18335134237759972438
3178227 256 18336273413975281576
3286 77 17897163528931856659
394222 165 18271526489413191074
458136 41 18337952397884125084
474 4 18338796844231532504
5104073 3 18338526249060597841
59755656 520 18121213449308947932
621550 34 18187921819876118077
633830 44 18199186368369351524
7097593 13 18200585887240404346
7364860 26 18413108338490295964
77188 2 18122342372740163740
81228 2 17042023682594775996
8988823 20 18336819815213885559
9709674 26 18335987484827470795
9841814 1 18265615390353815146
9999458 23 18410014364520598684
> <PUBCHEM_SHAPE_MULTIPOLES>
420.08
9.31
5.06
1.18
14.4
2.67
-0.08
2.59
-1.44
-11.28
-0.27
0.06
-0.74
-0.6
> <PUBCHEM_SHAPE_SELFOVERLAP>
884.438
> <PUBCHEM_SHAPE_VOLUME>
238.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$