656612 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 17 17 9 9 9 9 8 8 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 2 3 4 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 17 17 17 18 18 19 20 21 22 23 16 16 19 20 21 22 15 17 15 10 11 12 13 11 15 24 14 25 26 27 28 29 30 31 16 32 18 33 34 19 20 22 21 23 23 35 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 10 9 11 15 24 1 1 11 9 10 14 25 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 6.3655 7.0569 -2.4511 -2.8103 -5.1341 -4.7757 -0.232 1.2517 2.654 2.08 3.4574 2.1544 2.9992 4.5863 1.0031 5.8566 -1.3277 -2.6 -3.1031 -3.286 -4.4751 -4.2921 -4.978 1.9837 3.595 2.012 2.8657 1.1954 3.2538 2.1507 3.8486 4.3607 -1.2088 -1.3425 -5.9039 -1.1678 1.4198 -2.1672 2.5288 2.1689 -2.5151 0.3469 0.6834 -0.8503 0.4644 0.0812 -2.1056 -1.0079 0.8097 0.5126 0.392 0.3794 0.1856 -1.0998 1.2899 1.1086 -1.281 -0.1767 1.2326 -0.1914 -2.0133 -2.9234 -2.4023 -0.062 -1.4311 -1.6886 1.8148 -0.4088 1.3397 -0.3177 -0.2398 1.0013 -0.8305 -0.2312 1.1475 0.5497 -0.3977 -2.1396 0.4882 0.0669 -0.3711 -0.1446 1.9317 0.188 -0.9548 0.2989 -1.3039 -0.5497 -0.3489 -0.0439 0.6626 0.3577 0.8633 0.8294 -1.4135 -1.2268 0.0155 0.2939 2.4223 2.4811 2.0538 0.5434 -2.0581 -1.8347 1.413 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000A04E400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 41.0653 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18130210627913765947 11089746 13 12175618469573790278 11315181 36 18334293205869925829 12107183 9 17687461269599475472 12236239 1 18333171674050220860 12596602 18 18413108368455029112 12616971 3 17385733507911989356 13583140 156 18342165662012232117 13862211 1 16805595985126420056 14341114 176 18343304756243094128 14848160 23 12973601145213642704 14849402 71 18191025814986621260 14863182 85 17167868522260027866 14933364 13 18273497888583021640 15537594 2 17603869961863674810 17349148 13 16153428333738242028 17780758 139 18334856143128134889 17844677 252 18342461443836209316 1813 80 17022913302240212591 19377110 9 17894903032384208936 21033648 29 17060046034613518488 21065198 48 18409443665966192051 21315759 148 18341900697058677030 23402539 116 16153418437922615116 23522609 53 17824290175119155292 23559900 14 17984730864419565517 300161 21 18335133168344854989 312425 54 18334858299170036986 3737641 26 17823412696109799370 4169191 19 13685428314932222490 465052 167 14996281406336202984 5104073 3 18409166576035014114 5758199 1 18186801414065695248 59755656 520 14405186196525716589 6328613 192 13542172949164743306 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 436.24 15.88 2.09 1.28 10.96 0.34 0.05 -1.95 -5.34 -1.85 -0.25 0.25 -0.08 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 905.482 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 252 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 79 61 43 81 82 63 34 6 7 87 58 27 39 83 8 76 91 20 42 50 60 57 54 38 49 69 51 9 17 21 88 56 26 65 24 16 52 23 18 92 30 80 44 77 32 78 73 33 5 19 47 10 41 3 37 62 89 45 46 53 68 29 13 28 74 71 86 4 14 22 64 55 84 67 25 85 59 2 31 11 66 15 35 48 75 72 90 40 12 36 70 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 -0.14 10 -0.1 11 -0.06 12 0.09 13 0.09 14 -0.19 15 0.72 16 0.28 17 0.42 18 -0.14 19 0.19 2 -0.14 20 0.19 21 0.19 22 0.19 23 -0.15 24 0.1 25 0.1 3 -0.19 32 0.15 35 0.15 4 -0.19 5 -0.19 6 -0.19 7 -0.43 8 -0.57 9 -0.19 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 3 1 8 acceptor 3 9 12 13 hydrophobe 6 18 19 20 21 22 23 rings 23 2 2 0 0 0 0 0 1 1