4475100
-OEChem-03242320503D
43 47 0 1 0 0 0 0 0999 V2000
2.0774 -0.6277 -1.6940 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0470 -0.6623 1.5647 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8310 -2.7352 0.6187 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0579 0.2911 -0.9339 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9385 3.0474 -0.4757 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9776 -1.5960 0.5365 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3164 -1.5428 -0.8557 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7872 -0.3475 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9479 -1.6823 1.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1249 -1.0889 -0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7300 -0.6623 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8127 0.1278 -0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0491 -0.1711 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8680 -1.0634 -2.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4849 0.3058 1.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7675 -0.1469 -0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6979 0.8893 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5279 1.2550 -1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1818 -0.6005 -2.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6993 0.2976 1.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9350 0.7948 1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2069 1.4544 1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2291 1.9253 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0454 0.1740 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9338 2.3642 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3561 -2.5313 -1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4574 -2.6657 1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4320 -1.5868 2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4220 -1.3962 -2.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6262 -2.5721 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4823 -0.0617 2.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7415 -0.5863 -2.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5347 1.6055 -2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1835 0.2512 2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4151 1.1582 2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7592 1.9822 1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8993 -0.8933 0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6477 0.6014 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6264 0.2310 -0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4844 2.8883 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9823 2.8855 -0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4973 2.4600 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8453 3.2307 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
3 6 1 0 0 0 0
3 30 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 23 1 0 0 0 0
5 43 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 26 1 0 0 0 0
8 12 2 0 0 0 0
8 15 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
12 18 1 0 0 0 0
13 16 2 0 0 0 0
13 20 1 0 0 0 0
14 19 2 0 0 0 0
14 29 1 0 0 0 0
15 22 2 0 0 0 0
15 31 1 0 0 0 0
16 19 1 0 0 0 0
17 21 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
18 23 2 0 0 0 0
18 33 1 0 0 0 0
19 32 1 0 0 0 0
20 21 2 0 0 0 0
20 34 1 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
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
4475100
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
5
2
4
1
6
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 -0.14
11 0.08
12 0.08
13 0.03
14 -0.15
15 -0.15
16 0.08
17 0.42
18 -0.15
19 -0.15
2 -0.36
20 -0.18
21 -0.29
22 -0.15
23 0.08
29 0.15
3 -0.68
30 0.4
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.36
43 0.45
5 -0.53
6 0.42
7 0.42
8 -0.14
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 donor
3 17 24 25 hydrophobe
5 1 6 7 8 12 rings
6 10 11 13 14 16 19 rings
6 2 6 7 9 10 11 rings
6 4 13 16 17 20 21 rings
6 8 12 15 18 22 23 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
25
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2
> <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>
3
> <PUBCHEM_CONFORMER_ID>
004448DC00000003
> <PUBCHEM_MMFF94_ENERGY>
89.8499
> <PUBCHEM_FEATURE_SELFOVERLAP>
61.325
> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 10810436198107370896
10319926 262 15358237317899994032
10498660 4 17346876766965292601
10670039 82 17131563742688696513
10759866 29 17917710184461668095
11135609 201 18193274324200626144
11640471 11 18272645788087246510
11961588 58 16916778626048339692
12633257 1 16298950977869733948
12670546 177 15769781251342428517
12892183 10 14852146448045939428
12895836 83 17632013160193342772
13224815 77 17703507701773445827
13583140 156 18411704279311342339
13590594 115 18123757444294899168
14081887 123 16008743568437140525
14251764 38 18194402186944887633
14341114 328 18259983799043707437
14790565 3 16343437107266582665
14840074 17 17988373619795058097
14848178 5 8934729872351070076
15163728 17 18269002054092855980
15210252 30 16917067780426654592
15342168 16 18335701675811747676
16992787 43 18261676970854790330
17349148 13 15140685778491231299
1813 80 17840029542437314694
19377110 9 18335414720989919911
193927 3 7925634427037372129
19784866 240 9583518737149095913
1979834 28 16515977964975831939
19862831 5 15554450695066754487
20567600 234 17603872247303110765
20645477 70 11455881460370705082
20715895 44 17696749957428602225
20775530 9 9005690158190682480
21033648 29 17167860825319424245
21452121 103 18260264110142121416
21503847 285 18337112272210786814
21756936 100 18119253015855288060
21792934 111 15213572348957845229
22079108 93 18260551160250269291
22149856 69 17532963562018713081
22182313 1 14619932959007859998
23227448 37 18340771562856577925
23366157 5 17128474012636979647
23559900 14 16805897173296754723
2838139 119 18272083955015765224
33382 64 9871164186606738805
3472631 163 17846212323415111916
34797466 226 18343312444503378173
38570 142 18339094782234354180
3886686 26 13266563715979107929
4072396 5 14490190510264042843
4340502 62 18113904870758977243
4409770 3 15390944150556774023
463206 1 11671517676552902956
465052 167 9007056889639880113
474 4 18410011082759415128
484985 159 9292806729147222808
49207404 50 17095240310997115894
495365 180 18040720220935351363
5104073 3 17604436198136991089
5895379 119 17627797409538089600
633830 44 18410853309035420558
6823239 73 16082236020622746874
6913067 236 16370719357874565835
7064713 232 17167870759568106939
7808743 9 18199747106182350396
7970288 3 9295026660341138120
8509985 295 12901554546212644195
960060 61 13110962045675299608
> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
10.95
2.23
1.83
7.17
0.69
0.08
8.34
-0.45
-2.28
0.14
-0.1
-0.4
-0.99
> <PUBCHEM_SHAPE_SELFOVERLAP>
1103.329
> <PUBCHEM_SHAPE_VOLUME>
253.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$