70326254 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 22 11 16 8 9 6 7 10 10 13 12 13 8 23 24 9 25 26 27 28 29 30 11 12 15 14 17 18 16 31 32 19 33 20 34 21 22 21 35 36 37 38 39 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 -3.0325 -4.0963 -2.2206 0.0804 0.8416 -1.9252 -3.2296 -3.2262 -4.4611 -1.2078 -1.5053 -0.4633 1.0172 2.3839 -0.9434 -2.3172 2.7406 3.3506 4.0638 4.6737 5.0305 4.4463 -1.3746 -1.3059 -3.5327 -2.7937 -3.018 -3.7373 -4.9814 -5.1653 -0.3115 -2.9352 2.0046 3.1038 5.4262 6.0651 4.66 3.6418 5.3337 -2.1917 2.9663 0.8933 0.3167 -1.973 2.2388 0.8368 2.9606 1.6342 -0.07 -1.4205 -2.3457 -0.6478 -0.2014 -3.6816 -3.7391 1.0613 -1.0328 1.4929 -0.6014 0.6615 2.8425 2.7973 2.1907 -0.1712 1.2952 4.0006 2.4922 1.1577 1.6946 -4.5587 -4.6193 1.72 -2.0183 -1.2477 0.985 2.794 3.5668 3.225 -0.2817 0.3315 0.0433 0.0774 -0.1121 -0.468 1.1066 -0.8001 0.6912 -0.0091 -0.1494 -0.1977 0.0212 0.1175 -0.3434 -0.4019 -0.3557 0.6836 -0.2628 0.7763 0.3033 -0.7699 0.2989 -1.3716 1.3912 2.0041 -1.0704 -1.65 -0.1484 1.527 -0.4028 -0.5096 -0.8122 1.0713 1.2187 0.3802 -1.8423 -0.6027 -0.2542 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 043117EE00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 69.4297 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.722 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17763462120568328735 10493431 412 18341335509347965489 10616163 171 18339923839618812182 10670039 82 18046075023864286260 10871710 139 18120383304384841589 11045515 52 17828191431115344023 11582403 64 16881011350036351109 12107183 9 18264198120429932962 12173636 292 18412256259448440278 12390115 104 18200330865209960537 12553582 1 17835794571017070238 12788726 201 18192703660201241202 13004483 165 18052246586187214807 13140716 1 18194403290730117611 13583140 156 17023454240396531497 138480 1 17114382538043907263 14178342 30 18265028363351829130 14508225 48 17910661387536305199 1454969 45 18411422822099751041 14767858 380 18270942602217018837 14790565 3 18340493266251229057 14955137 171 17614844007037876626 15042514 8 18337676442067516619 16087824 20 18339924939906036487 16752209 62 18271509992180595602 17492 89 18336825403167609466 17834072 32 18410856516859304952 18785283 64 18050009887525839787 19427546 62 18194121807674772289 20101258 96 17903933492633088411 20286276 3 18410017667445823070 204376 136 18340769226415292569 20510252 161 18271247226097023402 21033648 29 18197479758693049400 21033650 10 16844748421333857416 21049683 271 17106499581007821535 21202864 24 18341342170958195323 21236236 1 18343017822183576223 21307412 95 17771648771433483526 21524375 3 18262520290801336609 22907989 373 18266723856914232543 23227448 37 18411700993170743749 23402539 116 18199741621673053279 23557571 272 18058744622845373100 23558518 356 18334294296934570026 23559900 14 18130794413344702462 23598288 3 18200025269813187806 25147074 1 18114177592950839412 283562 15 18193268813515134923 3091708 16 9414767887394296155 335352 9 18267302037391748158 350125 39 18340770442007244401 394222 165 18189616029765507387 474 4 18124593085579294849 474229 33 18410292485206712081 5048184 11 18410857646456660016 5104073 3 18335974359776251320 53777708 50 18335416933013829650 633830 44 17700700554019520253 7097593 13 18188474780252671010 7164475 11 18265890436017652430 7808743 9 18338519741742545208 9709674 26 18342460370026119190 9862522 239 18189325793182112597 9981440 41 18194401096202030137 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 435.79 9.62 4.44 0.84 8.69 1.04 -0.06 -6.4 -1.07 -5.09 0.99 -0.08 -0.19 -1.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 946.484 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 239.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 28 18 24 26 14 29 20 6 27 16 19 25 13 22 11 17 21 15 12 2 23 4 8 10 5 9 7 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 -0.08 10 0.41 11 0.04 12 0.26 13 0.62 15 -0.15 16 -0.11 17 -0.15 18 -0.15 19 -0.14 2 -0.56 20 -0.15 21 -0.15 22 0.14 3 -0.84 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.62 5 -0.57 6 0.37 7 0.37 8 0.28 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 2 acceptor 3 3 4 10 cation 3 4 5 13 cation 5 1 11 12 15 16 rings 6 14 17 18 19 20 21 rings 6 2 3 6 7 8 9 rings 6 4 5 10 11 12 13 rings 22 0 0 0 0 0 0 0 1 1