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1.0482 -0.4356 -1.0617 -1.928 1.9912 -0.0396 -2.1547 1.7541 1.1829 -1.3871 -1.2069 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050996500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 102.6745 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 96.534 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18339360885934237368 10411042 1 17906172106808302746 10688039 33 18050850219368138162 1100329 8 18120088653218710375 11014199 57 18049724319160095671 11578080 2 16557327465822795330 12156800 1 18052003555699602871 12160290 23 18057298730463292971 12422481 6 17984724447623081827 12788726 201 18118953939422298642 13540713 4 18059293284022764912 1361 2 18409718557465121093 13690498 29 18126586711204818070 138480 1 17042041265732222763 13944108 23 17473823922640213149 140371 6 17472133359224271426 14508225 48 18050563242342967415 14790565 3 18268151959125761817 15131766 46 15431754084464682758 15463212 79 18334287639450008986 1813 80 17694521629104573126 19591789 44 18339637837466334115 20101258 96 18047484601079020690 20775438 99 17622684976905921597 21033648 144 18272091626016870120 21033648 29 18340198605608816984 21307412 95 17914640288748402598 21641784 216 17975992173851792812 22393880 68 18051412860088630668 23227448 37 18340768234246140342 23559900 14 18202845470542210424 238 59 17761742123884082069 3298306 158 18123746461430533678 3380486 145 18122643887412195401 4058900 60 18122071901000452929 44062 13 18341337764527770150 508706 21 18341602755039755238 59025328 239 16838223081330663582 6700243 42 17695390140590675014 7164475 11 18121502624855369934 9981440 41 18118402843546439649 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 593.98 9.76 6.63 1.09 11.64 3.32 0.01 -3.76 1.98 -8.69 1.03 0.06 0.06 0.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1307.726 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 315.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 33 22 27 30 26 11 17 19 24 25 32 12 13 6 20 5 18 8 34 16 2 21 23 15 31 10 4 28 3 9 29 14 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 -0.56 10 -0.53 11 -0.53 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.09 19 0.05 2 -0.36 20 0.47 21 0.09 22 0.08 23 0.03 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.68 30 -0.15 31 -0.15 32 0.08 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.45 51 0.45 52 0.45 6 -0.68 7 -0.16 8 -0.57 9 -0.53 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 19 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 6 1 12 13 14 15 16 rings 6 21 22 24 25 28 29 rings 6 23 26 27 30 31 32 rings 6 7 18 19 20 21 22 rings 32 5 5 0 0 0 0 0 1 57