50946942 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 45 46 47 48 49 50 51 52 53 54 55 56 8 7 7 7 7 7 6 6 6 6 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 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 17 17 18 18 19 20 20 21 22 22 23 23 24 24 25 26 26 27 27 28 29 29 29 21 29 7 8 15 11 12 16 13 14 18 15 16 16 19 9 30 31 10 32 33 10 34 35 36 37 13 38 39 14 40 41 42 43 44 45 17 19 20 21 22 23 24 46 26 27 47 25 48 25 49 51 28 50 28 52 53 54 55 56 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 1 2 2 1 1 2 1 1 1 1 2 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 45 46 47 48 49 50 51 52 53 54 55 56 4.8122 -3.9838 0.3273 3.115 -1.8272 -1.4578 -4.4094 -4.5559 -5.0519 -5.6207 0.8536 1.2137 2.2327 2.584 -3.1475 -1.052 -3.6953 4.5027 -2.7826 -5.0785 5.3323 5.0553 -3.2933 -5.5612 -4.6674 6.7145 6.4376 7.2673 5.7365 -5.1399 -3.5664 -3.7798 -4.9967 -4.2859 -5.8115 -6.564 -5.8097 0.203 0.9173 1.3162 0.8255 2.1277 2.6411 3.237 2.4902 -5.8021 4.4434 -2.6147 -6.6288 7.4215 -5.0359 6.8687 8.3436 6.2807 6.4067 5.1507 1.0838 -1.5226 0.1427 -0.2609 -0.7078 1.643 -1.98 -2.3431 -3.3376 -3.1739 -1.2108 1.2283 -1.3491 1.0929 -0.4483 0.368 0.8216 -0.4287 1.867 1.0676 0.2469 -1.2808 3.1524 2.3619 3.4052 0.0702 -1.4574 -0.7819 1.7314 -1.2834 -2.0772 -2.9881 -1.7404 -4.1225 -3.5987 -2.6161 -4.1284 -1.9681 -1.4253 1.1925 2.2195 -1.3292 -2.3265 1.8799 1.2746 0.2737 -1.8108 3.9864 2.5561 0.5603 4.4185 -2.1178 -0.9195 1.0107 2.4026 2.3567 1.502 0.2659 -0.2579 -0.2845 0.0081 -0.3716 1.5865 -0.7989 1.3122 -0.0866 -0.0657 0.1782 -0.7132 -0.4836 0.051 -0.2034 -0.1074 -0.3345 -0.323 -0.0586 0.5605 -1.2906 -0.4861 -0.2248 -0.4388 0.4994 -1.3517 -0.4567 2.3738 2.0122 2.2786 -1.226 -1.5996 1.3139 2.0541 -0.0427 -0.5853 -0.5195 1.0086 1.2703 -0.0824 -1.8056 -0.4276 -0.0947 -1.5627 0.1043 -2.015 -0.6549 -0.1884 1.1597 -0.5697 -2.0985 -0.506 2.9938 1.8259 3.0557 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 0309637E00000006 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 137.5004 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.631 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18335706099539197476 10319926 262 18409443683267231312 10411042 1 18192155013622921771 11101153 10 18116441525135059156 11315181 36 17749112222388158839 11545043 162 18342457045309371344 12403259 415 18273494581268065816 12616971 3 16733275585490728813 13631057 29 18335421287857720043 13782708 43 18343866619665124934 14844126 61 18335704970890719819 15131766 46 15071480395072665151 15183329 4 16877941659342298054 15348495 7 18343579651219196328 1577012 14 17749118781631265462 15927050 60 18264769849423477515 16087824 20 18336264550017558621 16989713 51 18059291083966334343 17686467 74 17968379073926752772 17844677 252 18410862083379409796 18393751 57 16975601635205496777 18927931 339 18335144211091024839 21033648 29 18201705259540827464 21236236 1 18409451384159611847 220451 1 17603587387833862922 22393880 68 18411981321728809230 2303208 19 18130796655011500422 23081809 10 17386009464430639710 23559900 14 18342171142142744160 23569914 152 12111665371206646482 249057 3 18187649077216955093 2747138 104 18263088875731433787 3383291 50 18334016121099268243 3545911 37 18339925904938685132 397830 11 18200870781543923808 4073 2 18409732833456020562 4918590 53 17704067387319438650 5104073 3 18342455920075549306 5364581 5 18339917246300921713 5969126 39 18341324591968471271 59755656 215 18267584615826718844 6698420 124 18056483846830367921 9995097 60 18272651221194547620 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 566.03 19.49 3.58 1.26 21.36 0.04 -0.62 4 -1.41 -8.88 -0.19 1.57 0.12 3.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1237.728 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 306.3 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 6 23 16 33 38 22 34 29 18 31 7 25 5 40 20 42 14 2 26 9 43 35 41 11 39 8 17 37 15 3 27 28 13 32 24 4 10 30 36 1 19 12 21 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.36 11 0.37 12 0.37 13 0.37 14 0.37 15 0.41 16 0.72 18 0.1 19 0.31 2 -0.84 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.84 4 -0.84 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.62 7 0.37 8 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 4 cation 4 3 5 6 16 cation 5 2 7 8 9 10 rings 6 17 19 20 23 24 25 rings 6 18 21 22 26 27 28 rings 6 3 4 11 12 13 14 rings 6 5 6 15 16 17 19 rings 29 0 0 0 0 0 0 0 1 1