51035286 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 43 44 45 46 47 48 49 16 8 8 8 8 8 8 7 7 7 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 1 1 1 6 -1 10 1 1 1 1 1 4 4 5 6 7 8 8 9 9 9 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 24 25 26 26 27 27 2 3 8 18 25 28 24 10 10 14 15 23 24 47 28 12 13 16 17 15 29 30 14 31 32 33 34 35 36 37 40 41 38 39 42 19 20 21 43 22 44 23 45 23 46 25 26 27 48 28 49 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 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 43 44 45 46 47 48 49 3.7063 4.0586 3.9284 -4.6305 -2.4387 -7.7659 -5.8883 4.426 -2.0371 -6.5498 5.0715 4.974 5.3722 4.4129 4.0205 6.2194 3.7686 2.0026 1.3932 1.2656 0.0468 -0.0808 -0.6902 -2.8109 -4.2203 -5.2508 -6.366 -5.9373 5.9707 4.6603 5.3441 6.394 3.4025 4.75 4.0728 2.9973 6.324 3.842 2.8982 6.0434 7.1773 3.5598 1.9495 1.719 -0.3518 -0.6431 -2.506 -5.2091 -7.3562 -1.9938 -2.868 -2.3919 0.2436 -0.852 1.3602 1.0192 -0.4592 -0.5532 1.0061 2.3569 1.7902 1.2008 0.022 0.6024 3.3814 3.0796 -1.5665 -1.6253 -1.1704 -1.2879 -0.8332 -0.8917 -0.5517 -0.1111 0.0154 0.4775 0.6006 1.4627 2.5751 1.562 0.8368 0.3144 -0.774 0.2172 0.9354 3.7986 3.4979 2.4176 4.2136 2.9229 3.9084 -1.9283 -1.1163 -1.3577 -0.5257 -0.2705 -0.1975 0.6929 -0.554 0.5434 -1.927 -0.2162 2.3292 -1.2901 -2.3754 -0.298 0.0318 -1.2954 0.2833 -1.1509 1.2633 1.113 -1.2629 0.344 0.6747 -0.3804 0.8729 -1.4966 1.0101 -1.3592 -0.1059 1.1999 1.0296 1.9321 1.193 -0.1082 -1.4773 -1.8502 2.2988 1.0881 1.412 1.7848 -2.2867 -1.0704 1.3519 1.6851 0.6597 -0.3469 0.0738 -0.0115 1.7555 -2.4822 2.0123 -2.2373 -0.8264 2.9909 1.569 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 030ABC9600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.9161 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.008 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 16370733630098032369 10533779 1 18055341690430664120 10554248 39 18060419067174563871 11476731 99 18118666748156230533 11505856 67 17400655208505187350 11761917 116 17200779271985894175 12422481 6 14490459864426618051 12633257 1 16879626223304917248 12778500 126 17095511891002647560 12838862 33 18130216169087080656 13878862 14 18410001122883035588 14223995 32 16589693566740602941 14251764 30 10231747903917219259 14528608 73 16988848275895833563 14556957 393 17561083562887721193 14767858 380 16917067772089647313 14840074 17 17917996092108469589 15082195 135 17703500090606236999 15183329 4 15841835555799288033 15350500 55 18261670480394477388 16079462 125 18040715862002046351 18335252 114 18202284702305860628 20157964 124 18342176656827640822 20554085 129 17095233710460778305 20567600 234 18114470066563276811 21033648 29 17749111097581194977 21315763 76 18060142072091342552 21344244 181 11455889187091341589 21475661 188 18262805206421703056 21641784 216 16056332634641707907 21682296 61 9439412319792221057 21859007 373 17386276598263525751 23081809 10 17060060307465322859 23522609 53 16629707084061025419 23559900 14 17823154383754806102 23569943 247 8069762766862848729 23845131 108 18336829809687919842 249057 25 17203056170749355122 249057 3 18201443545777873662 25122255 55 11887951069176848573 270888 7 18127132094789652856 2838139 119 18273218590316083633 312425 54 16443337715474361312 328310 630 17917157122219151921 33382 64 8646772196504602970 3459 39 16950553407361606729 3472631 163 17845378902676203332 34797466 226 18272661125484272475 3680242 22 12324237282588086520 397830 11 18262530302708175363 44249763 50 17967529095645916671 465052 167 8430323437394299464 474 4 18272657896001078114 5104073 3 14707506810171991021 5470011 282 18131340900957153375 6608658 132 16773805787857525585 6697151 62 18046613513240601158 7918774 8 11312058764121156395 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 529.92 19.28 2.93 1.89 26.09 0.92 0.24 14.33 2.32 -6.98 0.19 2.07 -0.07 1.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1114.438 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.3 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 21 38 25 18 58 32 44 6 42 51 35 56 39 14 19 60 24 61 12 50 23 31 27 29 46 7 45 17 33 2 62 20 52 36 37 48 26 28 11 34 59 10 54 57 43 41 30 49 16 5 40 8 53 13 3 47 22 55 4 15 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 30 1 1.45 10 0.96 14 0.36 15 0.36 18 -0.01 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 0.12 24 0.71 25 0.05 26 -0.15 27 -0.15 28 0.22 3 -0.65 4 -0.28 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.57 6 -0.52 7 -0.52 8 -0.85 9 -0.55 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.02.08 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 9 donor 3 11 16 17 hydrophobe 5 4 25 26 27 28 rings 6 18 19 20 21 22 23 rings 6 8 11 12 13 14 15 rings 28 0 0 0 0 0 0 0 1 2