6466
-OEChem-09032120423D
47 51 0 1 0 0 0 0 0999 V2000
-1.1261 1.4832 -1.0094 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4880 0.5458 -1.2781 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0734 -0.4457 1.6369 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8281 0.9455 -2.4672 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3975 -3.2870 -1.0849 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4344 -3.0278 1.0215 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1834 -0.3293 -0.0112 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7075 1.0373 0.6087 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2281 -0.3770 0.3683 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7999 1.0871 0.3403 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1030 -1.0981 -0.3955 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1327 -0.0873 -1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5918 -0.2285 -0.3166 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3186 0.5706 -0.4804 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1454 -1.0407 0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4727 2.2624 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9781 2.0194 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4421 -0.3033 0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6372 1.9259 1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5789 0.4773 0.6698 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2367 0.7716 -1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0785 -2.5553 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1397 -1.5268 -0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9366 1.6213 1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5265 -0.4408 1.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8542 0.9964 1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3187 -0.7626 1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2770 -1.0148 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7050 0.5474 -1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4289 -1.0270 -1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3038 -2.0904 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8018 -0.9908 2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3073 3.1230 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0767 2.5623 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3605 2.7203 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4956 2.2918 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1998 2.7745 1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4385 0.8777 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5259 -1.8958 -1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1911 -2.3138 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1489 -1.3769 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5563 2.2175 2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2830 0.9858 -2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4382 0.1079 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5197 -1.1038 2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6843 -1.0500 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4235 -4.2450 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 21 1 0 0 0 0
2 14 1 0 0 0 0
2 43 1 0 0 0 0
3 20 1 0 0 0 0
3 46 1 0 0 0 0
4 21 2 0 0 0 0
5 22 1 0 0 0 0
5 47 1 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
10 19 1 0 0 0 0
11 22 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
13 23 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 18 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 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
18 25 2 0 0 0 0
19 24 2 0 0 0 0
19 37 1 0 0 0 0
20 24 1 0 0 0 0
20 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
6466
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.43
10 0.42
11 0.06
13 0.06
14 0.42
15 0.14
18 -0.28
19 -0.29
2 -0.68
20 0.42
21 0.66
22 0.66
24 -0.29
25 -0.3
3 -0.68
37 0.15
4 -0.57
42 0.15
43 0.4
44 0.15
45 0.15
46 0.4
47 0.5
5 -0.65
6 -0.57
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 5 6 22 anion
5 7 8 9 10 11 rings
8 1 9 10 13 19 20 21 24 rings
8 7 8 12 14 15 16 17 18 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
25
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8
> <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>
0000194200000001
> <PUBCHEM_MMFF94_ENERGY>
96.1651
> <PUBCHEM_FEATURE_SELFOVERLAP>
56.051
> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18192996152037499824
11132069 177 18273495662956239761
11578080 2 17972846346235852788
12173636 292 18272094919587009617
12403814 3 18040151838222444045
12553582 1 18413109455092602688
12592029 89 17968364642171681643
13140716 1 18195807598995952618
13172582 1 18410571756295669704
13224815 77 18333453140099425712
13538477 17 18262234542754360850
13583140 156 17603856836622810416
14178342 30 18200029521508745456
14223421 5 18195540185868574465
14787075 74 18130234873357560657
14790565 3 18268732591623532320
15209289 33 18271816725832983139
15309172 13 18409730655517107601
16945 1 18201155464644796517
17349148 13 18343291570703765690
17357779 13 17619618520580757247
17980427 23 17774707754141343024
18186145 218 18413386553349776916
18219364 16 18261387810967913533
200 152 18270382967382179029
20028762 73 17844249751437764663
20600515 1 18201992249224027744
2334 1 18197494241237601849
23402539 116 18131347493130701564
23559900 14 18272374200890051300
238 59 18047436059595719847
2748010 2 17837206344093963682
34934 24 17702941423162516865
352729 6 18269561687746247654
4340502 62 18262533481395086793
465052 167 17823152249224171275
469060 322 17027976793751346971
633830 44 18131073718640203036
81228 2 17759233390072675827
> <PUBCHEM_SHAPE_MULTIPOLES>
479.27
6.88
2.64
1.58
2.81
1.54
0.29
-1.15
-0.8
-0.26
-0.14
-0.63
-0.17
-0.59
> <PUBCHEM_SHAPE_SELFOVERLAP>
1083.824
> <PUBCHEM_SHAPE_VOLUME>
251.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$