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62 -0.4247 0.4444 0.2505 1.2819 2.0113 -0.6558 -1.9959 2.1573 0.0489 -2.7504 0.7004 0.6974 1.4394 2.5214 3.4289 1.587 -4.0768 1.5978 0.2997 2.0624 2.0346 -5.2216 -4.1584 0.7789 1.6616 -6.4482 -5.3849 1.0875 3.3932 -6.5298 1.4992 3.8049 2.8578 -0.9103 -1.8611 -2.63 -2.1535 -2.913 1.5837 2.1192 1.0775 0.5795 3.2741 2.9403 1.6688 4.1205 3.9569 3.1924 -0.3839 2.7499 -5.1701 -3.2729 0.4616 2.0356 -7.3395 -5.4485 0.0258 4.1412 -7.4846 0.7619 4.8627 3.1784 2.218 -0.6972 0.6476 2.7645 -1.1847 1.5976 0.9511 3.3852 2.2264 0.3506 0.8835 -0.4571 4.5782 2.3585 3.8699 -0.0351 -0.2312 -1.4209 2.0044 0.1781 -2.6725 0.5657 -1.5664 2.2064 1.2937 0.0274 -2.1048 -3.6034 -2.9194 -1.3078 -4.7813 -4.0972 -5.0281 2.4519 0.1806 1.7135 -0.4339 1.1191 2.7253 5.1313 5.2772 4.2869 2.7662 1.4492 2.0567 4.3466 3.0365 4.5975 2.7647 -0.5327 1.6078 -2.1964 3.0769 1.448 0.648 -3.1442 -3.426 -2.2007 -1.7269 -5.5066 -4.2892 -5.9452 -2.4993 -1.4268 0.4682 -1.0251 1.6958 -0.1668 -0.5372 -1.9918 -1.3648 0.657 1.7962 -0.2522 -2.6331 -3.0694 -1.2861 2.3687 0.2358 0.492 2.5413 3.6706 -0.1688 0.2415 -0.1593 3.8368 4.4019 -0.1479 -0.5487 -0.5957 -0.3654 -0.5429 -1.2194 -0.989 -1.416 0.4568 -1.3062 -1.0116 1.1379 1.4232 -0.0562 -3.292 -1.8697 -3.2434 -3.7546 -2.6219 -3.6848 -1.9894 -0.8078 -0.5009 2.1883 4.1238 0.5455 -0.17 4.4038 5.4095 -0.144 -0.8569 -0.4441 -0.0407 -0.8464 -1.5509 -1.143 -1.9016 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E8FDE00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 108.3007 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.701 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10554248 39 18336817655641680893 10721379 63 18267607778395390405 11093857 51 18267581484453110751 11421498 54 18198366111352244777 11443803 9 17611460126827410181 11445158 3 17982130605641474808 11488393 25 18044117819218106819 11763715 3 17487361264762345642 12058002 1 18335151868611467872 12156800 1 16412133407779057432 12788726 201 17029947801556946309 1361 2 18335715970148627140 14068700 675 18128265480212621110 14863182 85 18198613518378824819 15297060 5 17982742071028038507 15324884 4 17906415915100474437 15484559 13 17242457363320320149 15664445 248 18114460067837376219 15775530 1 17764271013196266163 15815584 197 16588590949761955825 15878777 1 9868983910297709072 18681886 176 18048031067238499721 20771845 140 18266737081208480257 21716022 299 17987256485483261108 21756936 100 16408407501980250521 22440779 20 17911508801310280461 23523787 8 17909007717272842845 23559900 14 18412538800463484143 24204213 148 17482524766932171951 244849 19 17769340904731359609 3552219 110 17986404291364115494 376196 1 17316776674193468581 38695281 34 18046635769723303365 4017518 198 18121800563022346140 46194498 28 18187083966836526343 497634 4 17409382667876626126 550186 83 14441101739362369550 57527306 92 17530958125512973372 57527358 35 16268304097802132564 57527452 28 18130795590139263956 57527585 103 17120268258220867690 59444896 2 17554093949687978152 621550 5 17983288236207003906 9841814 1 17530951480802791121 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 652.44 9.16 6.56 3.84 24.01 4.66 4.18 6 -2.59 -10.17 -5.79 -4.6 -4.9 -0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1410.918 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 355.2 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 28 34 47 49 48 20 21 39 37 17 29 41 5 50 26 12 30 19 27 4 13 24 18 11 23 10 31 36 46 43 15 42 40 22 7 2 33 45 44 25 8 35 3 32 38 16 9 6 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 -0.57 10 0.14 11 0.12 12 0.63 16 0.18 17 -0.14 18 0.36 19 -0.15 2 -0.57 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.48 30 -0.15 31 -0.15 32 -0.15 33 -0.15 39 0.37 4 -0.73 49 0.15 5 -0.63 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.36 60 0.15 61 0.15 62 0.15 8 0.3 9 0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 acceptor 4 8 13 14 15 hydrophobe 6 11 16 19 20 24 25 rings 6 17 22 23 26 27 30 rings 6 21 28 29 31 32 33 rings 6 3 5 11 12 16 18 rings 33 1 0 1 0 0 0 0 1 2