131751702
-OEChem-09042106503D
42 43 0 1 0 0 0 0 0999 V2000
-0.6468 -0.3752 -2.5622 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3676 0.6733 1.5473 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5550 1.5913 0.6006 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6486 -1.3693 0.1079 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0452 -0.1852 -0.5897 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6837 -1.8588 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5145 0.0369 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7653 0.2886 -1.3025 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9122 -1.6437 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6934 -1.3708 1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4099 0.7410 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0984 -2.3715 -0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4579 0.9997 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9901 -0.7020 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7225 0.7076 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5412 2.1847 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6988 0.2735 1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3903 2.3797 -0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8671 -0.1602 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8426 -1.4533 1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6013 -2.9408 0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8750 1.3372 -1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8293 -2.2797 -1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8079 -2.0080 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8974 -2.3955 1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2898 -0.8363 2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3473 -3.3443 -0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9846 -2.0172 -1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3219 -2.5540 -1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5079 -1.2405 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6569 -0.6657 1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5732 2.6514 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1816 2.2671 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9854 2.8073 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5082 0.1348 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0372 1.0119 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5630 -0.6492 1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4480 -0.1787 -3.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9416 3.0788 -0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8272 2.4120 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3877 2.7524 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5978 1.2734 2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 38 1 0 0 0 0
2 11 1 0 0 0 0
2 42 1 0 0 0 0
3 15 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 13 2 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
131751702
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
28
21
23
25
15
27
4
22
6
30
18
29
8
10
19
20
11
12
14
5
3
26
24
7
16
1
17
13
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
11 0.28
13 -0.12
14 0.06
15 0.49
18 0.14
2 -0.68
3 -0.57
38 0.4
4 0.14
42 0.4
7 -0.28
8 0.42
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
3 11 16 17 hydrophobe
6 4 5 6 7 8 9 rings
6 4 7 10 13 14 15 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
18
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <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>
2
> <PUBCHEM_CONFORMER_ID>
07DA5F1600000002
> <PUBCHEM_MMFF94_ENERGY>
53.6885
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.616
> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18343303690526702587
10948715 1 18202286896158286673
11471102 22 18114461163138283368
12011746 2 18113902619578630039
12202030 40 14635412871740860328
12251169 10 18187086195154237425
12382932 28 18335697208993064320
12423570 1 17264078967253693750
12491281 212 18412262865419449282
12696612 119 18260270732828691342
12808571 1 18343295998519895538
13024252 1 13552284022800277911
13140716 1 18046070629178526129
13172582 1 18259982656619154514
14142880 1 18192133009518858356
14223421 5 18337964402375577451
14617773 55 17832706051438625390
14787075 74 16534276410651666335
14817 1 17692275331001244566
15076042 46 18048602808862680452
15309172 13 18186795915832115016
15534591 1 18130506452407984496
15775835 57 18130790078815320065
15881359 60 17619596134899434544
16945 1 18041560355182299502
18219364 16 17968640692683747068
21731516 1 13984958298218453345
23236772 104 18338227275532573899
23419403 2 16233342809881705599
23493267 7 14835819803953441426
2748010 2 18045777884165159997
3286 77 17967817085454895803
430814 3 18202566184986126558
568465 68 17241343385989002744
7364860 26 18129954359804956806
> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
4.73
2.4
1.53
0.41
0.18
0.54
1.6
-2.11
-0.61
0.23
0.29
-0.15
-0.23
> <PUBCHEM_SHAPE_SELFOVERLAP>
736.578
> <PUBCHEM_SHAPE_VOLUME>
198.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$