69706617 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 8 7 7 7 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 2 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 12 13 13 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 23 14 7 8 31 9 16 14 17 37 6 7 24 25 9 10 26 27 10 28 29 11 30 12 13 14 32 33 15 34 16 35 36 18 20 19 38 21 23 22 39 22 40 41 42 43 44 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 2 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 0.0272 -0.845 -4.0509 1.2926 -2.2533 -2.0602 -1.1175 -0.3931 -2.8508 -1.191 -2.3662 -1.0352 -3.1643 0.1429 -4.4053 -4.7988 2.577 3.6254 4.8912 2.7943 5.1086 4.0602 6.0121 -2.3209 -3.2091 -1.4102 -0.2108 0.6591 -0.4477 -1.0343 -0.1283 -0.9227 -0.9691 -2.8331 -5.044 -5.7575 1.2231 3.4568 2.0344 6.0895 4.2305 6.0184 5.9166 6.9796 1.8627 -3.7933 -0.0073 0.7203 -2.2604 -1.216 -3.2904 -2.7137 0.0353 -1.4442 1.1435 1.155 2.2814 1.2998 2.2762 1.1173 0.6538 0.0314 -0.0337 1.2114 0.5238 1.1465 -0.6993 -1.7841 -2.7707 -4.1244 -2.8499 -2.4821 -3.0751 -0.6964 -4.5171 0.2555 1.9959 3.1798 3.1518 1.0619 0.2934 -0.4055 1.7083 0.478 1.5798 -1.7712 -0.5639 -0.2763 0.7498 0.3664 0.6745 -0.8651 -0.9407 0.1364 -0.9778 1.248 0.0532 1.1392 -0.6227 -1.2945 -0.6635 -0.3343 -0.0362 0.6134 -0.2747 -0.9521 -0.3695 0.9854 0.8906 1.5679 -1.0937 -1.9261 -0.7642 -1.625 -1.4119 1.0425 2.2806 1.9123 0.3249 -1.911 -1.9977 -1.177 -0.0544 1.1184 -1.7862 -1.9339 1.5716 1.3561 2.5493 -0.8723 -2.1765 -0.8026 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0427A37900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.549 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 17895205367421321642 11014199 57 17759807335411783378 11036077 3 18338806611033986671 11045977 3 18060136557490490336 11370993 144 18059858393759322872 11524674 6 18131348571141470622 11552529 35 17415841551133144926 11720765 8 16620648474433425231 12156800 1 15144107440980271146 12166972 35 13542451073333700760 12236239 1 16805327669450034668 12422481 6 17679570151961580585 12553582 1 17603577560917340060 12616971 3 16950275222767882988 12633257 1 18410854403709099600 12788726 201 18047196537917889695 13004483 165 17623840628104159063 13257819 101 16444173224442517213 13402501 40 18341340981268351678 13544592 145 18343587326452042712 13583140 156 17130419306166786096 14251751 93 18335416876862672171 14251757 5 18335715978459142172 14617045 38 18335430028195223638 14866123 147 18409731794037739339 15042514 8 18191031299437649643 15537594 2 17748824107898105634 16752209 62 18188196693334762770 20554085 129 18125976322968619817 20681677 155 18260833709148164816 21033648 29 18270948068719447464 23559900 14 18343584049682503440 23728640 28 18335422421523319051 3298306 158 18264766567134163351 338550 245 18113897105642806594 3411729 13 17972883553953872953 3729539 64 18054237531394357822 4015057 19 17702930547946945600 508706 21 18412268367325965910 5265222 85 18336282218705523014 532947 4 18198064664423887391 5364581 5 18052805134421904064 5385378 56 18194691354645310529 5924683 9 18059001925461350903 59755656 215 18408601449282168519 59755656 520 18342452609003910533 602551 16 18336260228304174712 7226269 152 18272370841361021440 7399639 24 16979535657390713752 81228 2 17975965785519705161 9709674 26 18197494232721598168 9862522 239 17969486148596181317 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 452.52 10.78 3.36 1.31 11.65 3.54 -0.12 -4.44 -0.05 -3.44 -0.02 0.72 0.14 0.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 967.622 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 248.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 29 34 52 55 31 18 27 36 3 32 22 10 2 11 42 38 25 53 33 44 54 4 21 45 39 37 20 56 16 47 19 28 35 14 46 51 24 30 15 12 43 41 7 23 26 57 5 58 49 13 50 40 6 17 48 9 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.57 10 -0.29 11 -0.14 12 0.2 13 -0.15 14 0.57 15 -0.15 16 0.16 17 0.12 18 -0.15 19 -0.14 2 -0.9 20 -0.15 21 -0.15 22 -0.15 23 0.14 3 -0.62 30 0.15 31 0.36 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 5 0.14 6 -0.17 7 0.27 8 0.41 9 0.34 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 acceptor 1 2 cation 1 2 donor 1 3 acceptor 1 4 donor 6 17 18 19 20 21 22 rings 6 2 5 6 7 8 10 rings 6 3 9 11 13 15 16 rings 23 0 0 0 0 0 0 0 1 5