| 9906347 |
| -OEChem-10052115143D |
|
|
| 29 31 0 0 0 0 0 0 0999 V2000 |
| 6.1386 -1.2607 -1.3820 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.5877 0.8638 -0.7530 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.9019 0.0622 1.3231 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.3424 -1.5496 -0.6078 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.2976 3.1240 -0.2567 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.8842 -2.9161 0.4886 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.2449 0.5484 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.0341 1.4977 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.0575 0.9204 0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9520 -0.6897 0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.2239 -0.6522 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.5492 2.7794 -0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.4636 2.2099 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.1006 -0.2402 0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.2110 -1.6823 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.1063 -0.5413 -0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.2667 -0.2359 1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.3154 -0.8478 -1.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.4759 -0.5421 0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.5003 -0.8480 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.5176 -1.5557 0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.1327 3.5389 -1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.4513 2.5679 0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.1961 -0.5670 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.2494 0.0023 2.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.3167 -1.0878 -2.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.3901 -0.5374 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.9893 -3.1100 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5563 -3.6764 0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 20 1 0 0 0 0 |
| 2 8 1 0 0 0 0 |
| 2 11 1 0 0 0 0 |
| 3 9 1 0 0 0 0 |
| 3 14 1 0 0 0 0 |
| 4 15 2 0 0 0 0 |
| 5 12 2 0 0 0 0 |
| 5 13 1 0 0 0 0 |
| 6 15 1 0 0 0 0 |
| 6 28 1 0 0 0 0 |
| 6 29 1 0 0 0 0 |
| 7 8 2 0 0 0 0 |
| 7 9 1 0 0 0 0 |
| 7 10 1 0 0 0 0 |
| 8 12 1 0 0 0 0 |
| 9 13 2 0 0 0 0 |
| 10 11 2 0 0 0 0 |
| 10 21 1 0 0 0 0 |
| 11 15 1 0 0 0 0 |
| 12 22 1 0 0 0 0 |
| 13 23 1 0 0 0 0 |
| 14 16 2 0 0 0 0 |
| 14 17 1 0 0 0 0 |
| 16 18 1 0 0 0 0 |
| 16 24 1 0 0 0 0 |
| 17 19 2 0 0 0 0 |
| 17 25 1 0 0 0 0 |
| 18 20 2 0 0 0 0 |
| 18 26 1 0 0 0 0 |
| 19 20 1 0 0 0 0 |
| 19 27 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 9906347 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 0.6 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 1 |
| 4 |
| 12 |
| 14 |
| 30 |
| 28 |
| 11 |
| 19 |
| 20 |
| 18 |
| 27 |
| 17 |
| 29 |
| 15 |
| 3 |
| 13 |
| 16 |
| 8 |
| 2 |
| 7 |
| 5 |
| 9 |
| 21 |
| 6 |
| 22 |
| 10 |
| 25 |
| 26 |
| 23 |
| 24 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 28 |
| 1 -0.11 |
| 10 -0.15 |
| 11 -0.05 |
| 12 0.16 |
| 13 0.16 |
| 14 0.08 |
| 15 0.71 |
| 16 -0.15 |
| 17 -0.15 |
| 18 -0.15 |
| 19 -0.15 |
| 2 -0.08 |
| 20 0.11 |
| 21 0.15 |
| 22 0.15 |
| 23 0.15 |
| 24 0.15 |
| 25 0.15 |
| 26 0.15 |
| 27 0.15 |
| 28 0.37 |
| 29 0.37 |
| 3 -0.17 |
| 4 -0.57 |
| 5 -0.62 |
| 6 -0.8 |
| 8 0.04 |
| 9 0.08 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 3 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 8 |
| 1 1 hydrophobe |
| 1 3 acceptor |
| 1 4 acceptor |
| 1 5 acceptor |
| 1 6 donor |
| 5 2 7 8 10 11 rings |
| 6 14 16 17 18 19 20 rings |
| 6 5 7 8 9 12 13 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 20 |
|
|
| > <PUBCHEM_ATOM_DEF_STEREO_COUNT> |
| 0 |
|
|
| > <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> |
| 2 |
|
|
| > <PUBCHEM_CONFORMER_ID> |
| 009728AB00000001 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 57.1617 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 40.661 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10042902 136 17845371222668199199 |
| 11089746 13 17095815348059296238 |
| 12236239 1 17313387764591986296 |
| 12363563 72 18409733992880958195 |
| 12403259 327 15625662863906424675 |
| 12553582 1 18333731334185515283 |
| 12788726 201 18187083906063217625 |
| 12841375 25 18410008875272669553 |
| 13103583 49 15195289745818167519 |
| 13402501 40 18060706073937666206 |
| 13544653 18 17775562052646744081 |
| 14386348 63 18131912637279680742 |
| 14790565 3 17833827167217000653 |
| 15842332 3 17460587022870594152 |
| 17357779 13 18271508858641071397 |
| 17870717 6 18339645546721815943 |
| 1813 80 18412266168228259061 |
| 18222031 100 18342734165236904671 |
| 19141452 34 17917706950873507711 |
| 193927 3 18342460386978764619 |
| 200 152 17458349615328546520 |
| 20300324 65 18261119517646754428 |
| 20374829 77 18409724071743894219 |
| 20403669 9 18412259566979894495 |
| 20645477 70 18121206852259903223 |
| 20871999 31 18333450924086055599 |
| 21065201 7 18268140968910638682 |
| 21307412 95 18412823616862130447 |
| 21728266 224 18115572761115390402 |
| 22182313 1 18193251170079438265 |
| 2297311 6 18411143515089878086 |
| 23379529 103 18194970861947192355 |
| 23402539 116 18260830363199784350 |
| 23557571 272 18200032833213685332 |
| 23559900 14 18196927782701977586 |
| 238078 22 18335704931391858601 |
| 2838139 119 14201111327941439974 |
| 3004659 81 18186519925212260478 |
| 314173 85 18412262856934990275 |
| 335352 9 18408880738405297437 |
| 4921388 177 18198630921481007716 |
| 5104073 3 17489304119415971122 |
| 5352402 22 17060625498906246110 |
| 59755656 520 17768538187648689465 |
| 621550 5 17989205941137864200 |
| 6669772 16 17766286757909320356 |
| 7364860 26 18051970613258737377 |
| 7495541 125 17917993859210291502 |
| 84936 182 8357169634331716023 |
| 9709674 26 18054505812078138582 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 399.68 |
| 11.28 |
| 2.67 |
| 1.22 |
| 7.96 |
| 1 |
| 0.05 |
| -8.74 |
| -3.54 |
| -3.61 |
| -0.29 |
| 1.31 |
| -0.11 |
| 1.04 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 856.559 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 226.1 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
