60193231 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 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 1 2 2 5 5 6 7 7 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 3 4 5 15 11 34 8 9 12 8 9 10 25 11 26 12 27 13 14 28 29 16 17 18 30 31 32 33 19 35 20 21 19 36 37 22 38 23 39 24 40 24 41 42 2 2 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 7 8 9 10 25 1 1 8 5 11 7 26 2 1 9 5 7 12 27 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 -4.1203 -0.3447 -4.4016 -4.5947 -2.43 -1.3683 -0.3402 -1.4277 -1.5017 0.6639 -1.2668 -1.4276 2.0411 0.1613 -4.6583 2.9158 2.5846 1.0359 2.4132 2.8908 2.8021 3.4148 3.326 3.6324 0.1577 -1.7259 -1.8083 -0.8969 -2.2173 -0.906 -5.7508 -4.2833 -4.3015 -0.2593 3.9925 0.6448 3.0941 2.726 2.5675 3.6527 3.4948 4.04 -0.11 0.0337 0.9655 -0.0859 -0.3965 -1.9212 0.0884 0.1966 -0.0186 1.2627 -0.6224 -1.0747 1.0431 2.5555 -1.6285 2.1162 -0.2892 3.6287 3.409 -0.7769 -1.0858 -2.0614 -2.3703 -2.858 -0.8884 1.2264 0.9353 -1.6312 -0.707 2.7553 -1.6256 -1.6873 -2.4665 -0.5156 1.9641 4.6355 4.2446 -0.1695 -0.7215 -2.4415 -2.9909 -3.8582 0.1346 3.2211 -0.7897 1.4999 0.1456 -2.758 0.0211 1.1015 -0.9793 -0.1673 2.3595 -1.9667 -0.1901 -0.3151 -0.6082 -0.3607 -0.0387 -0.4858 -0.5086 1.2317 -1.1627 1.3782 -1.0165 0.254 0.1121 1.3449 -1.4262 2.1487 2.8955 -0.2969 -0.621 -1.6304 -0.0064 4.0189 -0.381 -0.6 -0.6412 2.1186 -2.1601 2.3674 -1.8916 0.3679 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039679CF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.3753 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.615 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17315934435728797140 10906281 52 18113908182242546416 11578080 2 17026038208823403493 11582403 64 16166026735079242732 12363563 72 18263086513794507706 12422481 6 17841733819819508409 12553582 1 18340197506360563070 12788726 201 17827930524852739848 13009979 54 17559699281472943098 13140716 1 18194679255485249032 13533116 47 18263362646211762175 13583140 156 18192721257288212367 13911987 19 17897756308429752654 14178342 30 17912344726668320942 16945 1 17758959216957171084 17349148 13 17561367275267365143 17492 89 18411703227144815015 17818456 19 17916037763115172833 1813 80 18341613655672287182 19930381 70 18261388910411320507 20600515 1 15913323598286926571 20626108 58 18271507767635365059 20645477 70 18336267937079381087 20832881 197 17896038745916575161 22149856 69 14350802011472046247 23419403 2 17388502065912521132 23526113 38 18040154028291995808 23598288 3 17613463051156504358 23728640 28 17183052545610485786 238 59 18046630272254691842 3286 77 17894343371943134787 394222 165 18057329602635235040 633830 44 17676482857140534549 7808743 9 10373854292723850130 7970288 3 18264486191839080706 81228 2 17902505987860602928 8272917 22 18337965600355221109 9981440 41 17759518163753685985 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.19 7.75 3.5 2.08 7.03 2.55 -0.73 -4.03 0 -4.38 0.94 0.98 -1.21 -0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 991.494 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 27 19 18 22 23 17 9 7 25 20 26 13 6 12 14 16 3 8 11 10 24 2 5 21 4 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 1.33 10 -0.11 11 0.28 12 0.38 14 -0.15 15 0.11 16 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.65 30 0.15 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 5 -0.75 6 -0.56 7 0.11 8 0.31 9 0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 4 5 7 8 9 rings 6 10 13 14 16 18 19 rings 6 17 20 21 22 23 24 rings 24 3 3 0 0 0 0 0 1 1