70677953 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 50 51 52 53 8 8 8 8 6 6 6 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 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 12 12 12 13 13 15 15 15 16 17 17 17 19 19 20 20 20 21 22 22 23 23 24 24 25 25 25 26 27 27 27 10 18 14 25 18 21 27 6 7 28 29 8 30 31 11 13 12 32 33 10 14 16 11 34 20 35 36 14 37 16 17 18 38 19 39 40 21 22 41 42 43 23 24 44 26 45 26 46 47 48 49 50 51 52 53 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 -0.2189 -0.7068 1.8429 3.8922 -4.6771 -5.2094 -3.1962 -6.725 -0.416 -1.009 -2.3901 -7.2103 -2.6184 -1.231 1.7883 1.0306 3.2822 1.169 3.9544 -8.7085 4.228 4.3055 4.8525 4.9302 -0.3718 5.2038 4.2091 -5.1623 -4.9919 -4.9458 -4.7066 -7.2334 -6.987 -2.8256 -6.9735 -6.6877 -3.2464 1.4882 3.586 3.6649 -8.9732 -9.0344 -9.2638 4.1095 5.0963 5.2056 -1.2727 0.3461 0.085 5.6907 3.8716 5.2901 3.6625 -2.1023 2.7011 -3.0789 1.8464 -0.0859 -0.0501 0.0482 -0.2571 0.3133 -0.9375 -1.0877 -0.2408 1.3134 1.4475 -0.7099 0.3948 -0.6599 -2.054 -0.548 -0.4844 0.7006 -1.7107 0.7865 -1.6249 3.3782 -0.3763 3.0786 0.7081 -1.0234 0.9104 -0.8274 0.5299 -1.2151 -2.078 0.7252 -1.0127 2.2015 1.3718 0.1811 -1.5375 -1.459 -0.4671 0.2877 -2.6918 1.7197 -2.5301 3.5695 2.7987 4.337 -0.3107 3.8832 3.203 3.1935 -0.9321 -1.2175 -1.011 -0.0334 -0.7524 0.6919 -0.8669 0.7716 -1.0807 -0.9548 -0.8473 2.2216 -0.9925 -1.0993 -1.1674 -1.1883 -1.2754 -1.0327 0.0647 2.3099 0.6231 0.7506 1.8673 1.9949 -0.0085 2.5533 0.6112 -1.3355 -1.2301 1.1526 1.2817 0.2018 0.3063 -0.7478 2.6824 2.7985 -1.006 -1.2988 -1.9138 -1.8132 1.8875 3.3546 1.7678 0.328 2.363 2.528 0.583 0.5806 -0.2686 3.522 -0.0505 0.7364 1.5534 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043675C100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.3937 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.624 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10554248 39 13829574143051481661 11991303 11 11167930369475507413 12035758 1 18410009957804868875 12422481 6 18338793425379127069 12596602 18 17386274399488378088 12633257 1 18270944843804753212 12925494 130 17911509896690665761 13140716 1 18338507651261693494 13533116 47 15719400541878038223 13540713 4 18050566240351245567 13583140 156 17606930985540655518 13782708 43 16660365905208477563 14251757 52 15195289703612157083 14251764 75 17982728877232319184 14341114 176 18336812127528211648 14347332 77 12613020700688964095 15188451 53 16298382453185763115 15475509 35 17240198845997994041 15840311 113 17275115998913672353 17134984 74 12540703647238848305 17349148 13 16081655461012878334 17980427 23 17418371424741959541 18222031 100 13190337946310979854 190975 80 18260832644144053147 1979834 28 18342465815722611447 20567600 234 18130514097813541273 20642791 268 17846499253537943445 20775438 99 11891625671149272936 21033648 29 17414393310062629426 21344244 181 13190350084421776625 21521239 73 12035732050573751585 21637258 2 15936128586665907279 21792934 111 18338514120030833293 2215653 11 10665231432134962991 23559900 14 18202563978306756662 23845131 108 17333094122851403457 2838139 119 14764067792843967289 29717793 49 12685100310877054679 3472631 163 13973955536793353136 34797466 226 13757786100590786189 3680242 22 18341604919486936194 392239 28 18340476829157516951 4340502 62 17989490710365013687 439807 62 16226055505307247443 465052 167 17676209060858610447 5104073 3 18194966241036362707 59682541 52 8646776573303196233 7097593 13 18119215478025613746 960060 61 10665229207637153306 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 532.17 16.94 2.82 2.18 31.96 1.71 -1.4 -3.05 -17.93 -3.12 0.46 0.45 -0.56 0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1130.714 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296.8 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 49 11 71 18 55 79 53 81 82 35 27 56 87 85 6 58 41 72 52 76 21 57 26 91 48 46 69 37 7 10 47 67 38 66 39 54 16 60 15 12 33 75 17 70 62 88 74 20 89 83 86 92 77 8 73 34 5 40 9 65 61 63 36 59 30 80 68 29 23 84 14 32 45 31 22 25 78 4 51 44 28 64 24 19 42 43 50 2 90 3 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.23 10 0.08 11 -0.15 13 -0.15 14 0.08 15 -0.12 16 -0.18 17 0.28 18 0.71 19 -0.14 2 -0.36 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 -0.15 27 0.28 3 -0.57 34 0.15 37 0.15 38 0.15 4 -0.36 44 0.15 45 0.15 46 0.15 5 0.14 50 0.15 7 -0.14 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 4 5 6 8 12 hydrophobe 6 1 9 10 15 16 18 rings 6 19 21 22 23 24 26 rings 6 7 9 10 11 13 14 rings 27 0 0 0 0 0 0 0 1 1