71048699 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 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 1 1 1 1 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 42 18 5 6 7 19 5 8 9 10 20 21 11 12 22 13 14 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 15 38 16 39 17 40 17 41 18 1 1 2 1 1 1 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 1 1 1 1 2 1 2 1 1 1 1 3 5 6 7 19 3 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 -4.3776 -4.856 1.575 2.9057 2.509 1.8791 0.0945 1.6923 3.903 3.5951 1.2415 1.5344 -0.7369 -0.4302 -2.093 -1.7864 -2.6179 -4.0316 1.859 3.4591 2.1452 2.9642 1.0148 1.1281 2.0095 4.8067 3.4578 4.2102 4.3975 4.0476 2.8972 1.4652 1.6347 0.1548 1.8653 2.0312 0.4562 -0.3419 0.1655 -2.7238 -2.1549 -5.3326 1.1189 0.3342 -0.7888 1.5333 0.1787 -2.2687 -0.4386 2.4251 2.3172 1.2057 -3.3388 -2.5464 -0.7213 0.1646 -0.4007 0.4851 0.2026 0.5378 -0.7318 -0.3505 0.3801 -2.4113 1.9714 2.6422 3.3862 1.7284 2.5709 3.2522 0.4708 2.1071 0.8249 -3.1508 -4.3303 -3.3773 -3.5524 -1.845 -2.4976 -1.1854 0.3768 -0.6277 0.9478 1.3411 -1.2 0.8788 0.2273 0.1063 -0.559 -0.1893 0.162 0.4081 -0.7635 1.4499 0.7014 -1.6578 1.2458 -0.9811 1.1865 -1.0403 0.0435 -0.0185 1.2838 -0.728 -1.5708 -0.0853 1.137 -0.5048 0.8303 -0.9562 -1.7319 -0.2817 1.3204 1.8811 2.2017 1.7565 0.451 0.5782 -1.9402 -2.334 -1.8389 2.1454 -1.8608 2.0419 -1.9516 -1.2316 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043C1DFB00000005 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 58.1494 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.633 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10871710 139 16315292181595917276 10980938 120 18342173358250598477 11543360 7 18272077297984521269 12633257 1 17459169894089989952 12730499 353 18336276699340309331 12788726 201 17405131319977917966 13681431 1 18126012555280690294 14289901 80 18341891875316722427 15219456 202 18260267438731252131 15309172 13 18265900331453373776 15906896 17 17907573980397457958 16945 1 18409727344018220427 1813 80 17342675361443084894 18186145 218 18042412326918479789 19049666 15 18042964259895892549 19786989 88 18409160013287957951 20369508 70 18044934576148616523 204376 136 18337111284109975692 20600515 1 16298107596526835077 20645476 183 17418088845467738069 20645477 70 18270963449423972071 20671657 53 17981329988644609346 21524375 3 18340762771163978990 21639500 275 18341606018956502325 21731228 192 18265606766217357154 21756936 100 16954231428866620052 21947302 44 18335421236027578994 2255824 54 18269839722375221470 23419403 2 16906157382690375558 23526113 38 17898303705499940994 23557571 272 17677634066973317011 23559900 14 17458634349916864407 23598291 2 17558570018421890273 25 1 18342462577306486456 2748010 2 18042711500997007811 3060560 45 18273497875370741230 31174 14 18263643961551996591 3286 77 17970629576074790927 4340502 62 18343303695417989595 474 4 18411982498265044305 495365 180 18410566262905839099 6049 1 17969785164176877541 633830 44 18130793420321287036 7364860 26 18342739564058242566 7615 1 17488468468739501483 81539 233 18410573998252657030 8272917 22 18271253737456938709 84936 31 18201154360653864806 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 358.69 7.34 2.95 1.36 6.75 2.03 -0.05 -5.14 0.13 -3.48 -0.22 -0.05 0.22 0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 725.552 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 210.2 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 5 50 42 17 49 54 48 52 44 27 53 25 18 55 45 51 1 47 46 3 36 40 9 29 41 30 31 22 7 15 32 13 2 34 21 37 24 4 16 10 35 6 38 43 12 14 8 39 23 33 28 11 20 26 19 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 15 1 -0.65 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.09 18 0.63 2 -0.57 3 0.14 38 0.15 39 0.15 40 0.15 41 0.15 42 0.5 7 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 2 acceptor 3 1 2 18 anion 3 6 11 12 hydrophobe 4 3 4 5 6 hydrophobe 4 4 8 9 10 hydrophobe 6 7 13 14 15 16 17 rings 18 1 0 1 0 0 0 0 1 3