23939659 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 16 8 8 8 8 7 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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 17 17 17 17 19 19 19 20 20 20 21 21 21 10 15 7 11 16 42 16 18 15 18 32 8 12 13 9 22 23 10 14 11 24 25 26 27 28 29 30 31 15 16 18 19 33 34 20 35 36 21 37 38 39 40 41 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 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 -0.0549 -4.0323 -1.7387 0.2004 2.7556 1.6797 -4.388 -3.3787 -1.9755 -1.7178 -2.7645 -4.4872 -5.7775 -0.7737 0.3467 -0.6959 4.1193 2.8001 5.3538 6.6579 7.8711 -3.5646 -3.5174 -2.849 -2.544 -5.1368 -3.5149 -4.8898 -6.5098 -6.1296 -5.7675 1.8848 4.1114 4.1551 5.3498 5.3023 6.7193 6.6712 7.8544 7.9029 8.7919 -1.6685 1.5403 1.6556 -2.9793 -3.0309 1.6663 -0.4318 0.4527 -0.6756 -0.1657 1.1874 2.2458 0.7112 0.0535 -0.9287 -0.1248 -2.3671 -0.3181 0.4422 0.5826 -0.2162 0.7008 -1.0408 -1.5161 2.7561 2.9976 1.5701 0.9438 -0.1608 0.8434 -0.8745 -0.0824 -1.4276 -0.9335 -0.9957 1.2045 1.2714 -0.8978 -0.8312 1.3747 1.3079 0.111 -3.9567 -0.1374 -0.5407 -0.6569 0.5278 -0.0928 -0.0259 0.176 -0.1596 -0.1248 -0.1715 -0.2026 1.6881 -0.3395 -0.0688 -0.0693 -0.0207 0.0301 -0.0287 0.029 0.0948 0.0934 -1.1784 0.5299 0.7623 -0.9671 1.8908 2.1337 2.2147 -0.1358 0.123 -1.4272 0.0174 0.9378 -0.8315 -0.875 0.8816 -0.7614 1.0021 0.9559 -0.817 0.1407 -0.6119 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 016D4A4B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.8638 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.864 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18261106414176619624 10411042 1 17906169908339026159 10906281 52 18130245816939804020 11315181 36 17846780732081802760 11524674 6 17418089923821430550 12236239 1 17895193264814988552 12390115 104 18200605674202723153 12616971 3 17386005122514005476 12788726 201 17916866807967618200 12838862 33 18337371790924757892 13140716 1 18265625458252717537 13583140 156 16950556688605844481 14251764 18 18413670223334175148 14866123 147 18336827601452328498 15042514 8 18264210386482204315 15183329 4 18411699868738436578 15196674 1 18337670789367659446 15849732 13 17749391468645868004 15927050 60 18409728452543075338 16945 1 18262532416200881773 19591789 44 18410855477804137003 20281389 69 18335136493214213344 20645477 56 18410571786618909988 20681677 155 18334572469560880602 21033648 29 18339626880842180400 21236236 1 18342174522266142895 21267235 1 18408327704460626421 21478907 32 17907577283164342871 21524375 3 18342739620008887943 22224240 67 18412832378557548833 23198884 109 16773800285719146698 23402539 116 18342451564756963420 23559900 14 18201150057750716440 23622692 88 18186803595465749220 2748010 2 17975979765838603543 283562 15 18269838627490916073 3004659 81 18334860460372503918 335352 9 18410854394987036749 350125 39 18408601448623058188 3545911 37 18342457041541898364 4073 2 18187928452428865946 4214541 1 18410854391425285548 474229 33 18409450289048283967 5104073 3 18266455585315862440 559249 180 18410289233874745190 59755656 215 18341898455396796902 59755656 520 18411974771576772046 6138700 20 18409449142223444190 6669772 16 18201442428569405862 7226269 152 18060139821375589504 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 407.56 14.79 2.37 0.79 27.17 1.69 -0.22 -4.56 -1.17 -1.56 0.16 -0.75 -0.06 -0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 833.121 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 12 31 35 43 16 13 28 6 15 5 17 10 39 14 29 4 30 25 21 32 36 19 9 8 27 3 42 26 41 37 2 20 7 40 38 22 44 24 23 34 33 18 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.08 10 -0.14 11 0.46 14 -0.09 15 0.1 16 0.81 17 0.06 18 0.57 2 -0.56 3 -0.65 32 0.37 4 -0.57 42 0.5 5 -0.57 6 -0.49 7 0.28 8 0.18 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 3 4 16 anion 3 7 12 13 hydrophobe 5 1 9 10 14 15 rings 6 2 7 8 9 10 11 rings 21 0 0 0 0 0 0 0 1 4