7220768 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 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 -1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 12 14 14 15 15 16 16 17 17 18 18 19 20 20 20 20 22 22 23 24 24 24 25 25 25 13 21 26 26 10 13 27 9 11 12 21 31 9 12 17 13 11 14 16 18 15 28 19 24 19 29 22 30 23 32 33 21 25 34 35 23 36 37 40 41 42 26 38 39 2 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 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 -0.9563 4.0257 5.6259 3.3494 -2.3987 -1.6869 1.6943 -0.0526 -1.0997 -3.0134 -2.6577 1.2893 -1.4654 -3.9729 -4.5877 -3.2819 -0.4344 2.2515 -4.2432 2.9912 2.9929 0.528 1.8707 -5.6148 4.3774 4.4693 -2.6734 -4.2415 -3.0218 -1.4777 0.9526 3.3095 -4.7168 2.3331 2.5507 0.2316 2.6188 4.7937 5.0471 -6.6079 -5.4074 -5.6265 1.5375 0.7474 -4.0392 -4.1002 -0.0672 0.7609 0.6344 2.3243 1.3061 -0.6619 -0.2296 1.9687 0.9364 -1.6594 -2.2344 -0.8141 3.6614 2.9524 -1.812 -1.4009 0.1139 4.645 4.2905 -3.2998 -2.0243 -3.5359 -0.3682 -1.9823 -0.4965 3.9498 -0.0418 2.7662 -2.2512 -1.8283 -1.6288 5.6868 5.0575 -1.8248 -1.5399 -2.8508 -3.8982 -3.9893 -2.5344 0.3959 -0.106 -0.2721 -1.7305 0.8512 0.1028 0.0737 -0.1704 -0.626 0.6514 0.2017 -1.5991 -0.8106 0.3002 1.7581 0.1741 0.4305 1.5835 0.0361 0.2054 0.4032 0.5315 0.1166 0.1381 -0.1048 -2.661 -1.8135 2.7649 0.0754 -0.0617 0.5426 2.4576 0.8025 -0.9425 0.4816 0.71 1.1337 -0.5842 0.0159 -0.7771 0.9676 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006E2E2000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.3824 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.908 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 17114386394687656001 10670039 82 9578949206265658210 107951 10 17116074690770763604 10928967 22 18272091569829504894 11014199 57 18267024960292600286 114674 6 18043245940851822330 12107183 9 18270979959747497025 12236239 1 17127347343773033665 12293681 25 18192682649205222868 12553582 1 18413671331372512044 12969540 37 18264773344687599230 13533116 47 18122350335820897659 13583140 156 17551520272852346377 13785724 45 18271260338969879111 138480 1 18411701019235764570 13911852 28 18411138039281278315 13911987 19 17973465457767030404 14659021 117 17905591221724684978 14844126 61 17976543801975957802 14863182 85 18121218950919473716 14866123 147 18051976914033477737 15422964 175 18411129255994030392 16719943 64 16609983734991794554 17859628 70 18194402414260772907 18681886 176 15048385243383793233 20028762 73 17839741805244636286 20645477 70 17974276918316373273 20775530 9 18115031809689436546 21133410 38 17405728346271704579 21133410 58 18339906217642927655 21285901 2 17460298079008935661 21344244 181 10684525670827893697 21365058 27 17615141309279880708 22849339 104 17548998662813390126 23466295 7 18122628258347762864 23728640 28 17547851854779143704 23845131 108 17044851084729453737 3383291 50 17690557481574246689 3421961 26 18339641264602543969 345986 75 17845946215983913217 3737641 26 18341338825268166966 404807 14 18339082575911451163 4073 2 17691404115173662266 4403749 210 16896231214910837601 4616759 239 17409345306314958170 463206 1 18334583433727015066 484985 159 17975976466491700467 5309563 4 18411982429651484702 56633871 153 18269848518895135371 613672 6 18194937722132075490 7970288 3 18411982455521625754 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 496.65 10.4 6.43 1.34 4.68 0.58 -0.49 15.92 1.63 -9.88 0.47 1.52 -0.29 1.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1076.185 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 268.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 38 48 18 17 30 36 21 26 28 15 47 43 41 20 8 13 46 34 16 37 33 4 19 44 49 25 27 50 22 23 32 5 3 40 45 12 14 29 10 9 31 42 39 24 2 35 11 7 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.57 10 0.12 11 0.18 12 0.12 13 0.63 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.06 21 0.57 22 -0.15 23 -0.15 24 0.14 25 -0.11 26 0.91 27 0.37 28 0.15 29 0.15 3 -0.9 30 0.15 31 0.37 32 0.15 33 0.15 36 0.15 37 0.15 4 -0.9 5 -0.55 6 -0.63 7 -0.55 8 0.09 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 3 3 4 26 anion 6 10 11 14 15 16 19 rings 6 5 6 9 10 11 13 rings 6 8 12 17 18 22 23 rings 26 0 0 0 0 0 0 0 1 8