54715997 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 40 41 42 17 17 8 8 7 6 6 6 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 2 3 3 4 5 5 5 6 6 6 6 7 8 9 9 9 11 11 11 12 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 23 24 24 25 8 22 14 39 10 7 10 13 7 11 12 26 8 14 10 14 15 27 28 29 30 31 32 16 17 18 19 20 33 21 34 23 35 24 36 22 37 22 38 25 40 25 41 42 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 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 40 41 42 0.5547 -5.8886 2.8612 0.435 -0.7879 -2.0513 -0.7487 0.4398 1.6975 0.3973 -2.273 -2.0385 -2.0243 1.6827 2.9693 -2.9047 -2.3392 3.5989 3.543 -4.0998 -3.5343 -4.4145 4.8025 4.7466 5.3763 -2.9175 -1.8539 -3.3532 -1.9219 -3.0676 -1.6659 -1.4819 -2.668 -1.6684 3.1635 3.0639 -4.7746 -3.7674 3.6307 5.2928 5.1934 6.3134 -3.9788 2.8796 -2.226 1.819 -0.188 -2.3597 -1.6019 -2.2422 -0.1596 0.586 -3.2917 -3.122 0.555 -1.5 0.5855 0.4016 1.4269 0.8968 0.9793 1.1203 2.1456 1.9923 1.6019 1.6844 1.9957 -1.701 -2.9013 -3.3922 -4.3152 -3.4012 -2.502 -4.0603 -0.2609 1.55 0.5971 0.7445 0.9934 2.8199 -1.6364 1.8444 1.9912 2.5447 0.076 0.0937 0.1137 0.0058 -0.0295 -0.1893 -0.0233 0.0384 0.0227 -0.0196 0.9923 -1.5046 0.0001 0.0683 0.0267 1.0712 -1.0421 -1.1785 1.2353 1.1001 -1.0133 0.0578 -1.1749 1.2391 0.034 -0.2533 1.9266 1.1617 0.8382 -1.7655 -2.3285 -1.5016 1.8998 -1.8886 -2.1287 2.1827 1.9428 -1.8333 0.1301 -2.1131 2.1802 0.0369 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342E65D00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 103.7683 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18411145722645520032 10411042 1 17257373471486763802 10493431 412 18410577292577358677 10670039 82 18190470552933982636 1100329 8 18266455413169614522 11115154 58 17626926919327463423 11135609 187 18337936936482349589 12107183 9 18262785286816656152 12236239 1 17388241606490260400 12390115 104 18341625857516041616 12403259 118 17967539016145047132 12403814 3 17676200299373344029 12553582 1 17905044003899456026 12730499 353 18338244743681628825 12788726 201 17903084669861978532 13140716 1 18409726227686089058 13540713 4 18341629121865721110 13540713 5 18337654382994203954 13955234 65 18120939395713542771 13965767 371 18114730569621239620 14028597 1 17459738401968846275 14142880 1 18335694005253468743 14178342 30 18336259158472332770 14790565 3 18191598646846809804 15230672 131 18335990797038774310 15342168 16 18338235964605107933 16087824 20 18340485690973456367 16752209 62 18194672890243190666 16945 1 18050283966632300010 17980427 23 17458911560455202796 1813 80 10953744348188512704 19784866 34 18341327820913543296 204376 136 18410573968140614457 20739085 24 18047490927740427305 21033648 29 18341888619199613440 21236236 1 18267865158753035628 22149856 69 18190485787536981161 22182313 1 18199488682263631518 23227448 37 18337676428660232637 2334 1 18410854403925565702 23557571 272 18057338390676386588 23558518 356 17827641666416167416 23559900 14 17824556174753100023 25147074 1 18337092532473146242 2748010 2 18411427210770870214 283562 15 18194672902838377411 3178227 256 18048889493598220491 335352 9 18339080376977288366 350125 39 18266745877385839865 469060 322 18046361978675447371 474 4 18270677546161620033 495365 180 18267297642885576857 5048184 11 18410293614055428964 5104073 3 18189623752723600825 5252454 2 18410854356506624888 53917941 68 18341602754913304333 56616090 163 18411144619218207028 633830 44 17915467086568105677 7399639 24 17970345919819216237 7808743 9 18335424620778962340 8272917 22 17910114612735545429 9862522 239 18261105288087728437 9999458 23 18117563920311580167 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 501.51 10.47 4.4 1.17 2.22 4.27 0.06 -12.64 -0.62 -2.85 0.25 0.13 -0.11 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1074.611 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 279.6 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.14 10 0.62 13 0.12 14 0.08 15 0.03 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 -0.15 25 -0.15 3 -0.53 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.29 6 0.14 7 -0.03 8 0.14 9 -0.01 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 3 donor 1 4 acceptor 3 6 11 12 hydrophobe 6 13 16 17 20 21 22 rings 6 15 18 19 23 24 25 rings 6 5 7 8 9 10 14 rings 25 0 0 0 0 0 0 0 1 8