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2019.06.18 104.3158 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.237 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 18192990645625890724 10483366 6 18123484782807656982 10673678 19 18338805490074584797 10985338 1 17752739391812332619 10985338 15 18054545515008815781 11115154 58 17545033166791316615 11297750 10 17481706773056290264 11445158 3 17972025951436265038 12788726 201 18192985152573929779 13540713 5 18116133628246913650 13583140 156 16734934641426591211 14114211 80 18339939146497470997 14294032 229 18265906928159234761 14790565 3 18411702058712880041 15081414 286 16826992777102063627 15198563 99 17908146830086570639 15274700 147 17391370867485242741 15392192 104 18340225003527364609 15420108 30 18335135397417317196 15439362 3 18339084783634917348 15448158 71 17821725040282664276 15664445 248 17623581851749675743 16090146 7 18129670681958417050 17980427 26 17168411710640997032 19301676 85 17982759393465574910 19319366 153 17986371323168192901 20739085 24 17836356051890658210 21033650 10 17973465466393563252 21285901 2 17483132818347197942 21304303 94 18200322013514407214 22149856 69 18199469858450699609 23559900 14 18051688846308068777 23929065 36 17982152728785849024 244849 19 17273409702553809448 24771750 20 18264504883625306757 3103668 31 18122903407244270543 3388396 114 16749051683496571676 3534868 343 17839175217496736841 3552219 110 14423801122058548760 38695281 34 18409173181679241325 4066623 53 17475507756099215508 4353968 344 17401789896238125188 46194498 28 17972881350509108165 5252454 2 18260543455011115428 6058803 2 18116976957929243314 6609424 69 16879348905118565860 6700243 42 17623881280096047998 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 711.28 11.61 8.53 1.84 3.49 14.18 0.27 -20.61 -3.6 6.53 -3.83 -2.08 -0.46 -3.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1545.728 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 385.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 38 7 46 9 49 15 34 41 27 48 23 21 33 29 31 11 17 42 28 26 32 4 43 12 22 10 19 2 35 44 37 47 36 40 14 3 25 39 51 18 30 5 8 16 50 24 20 13 6 45 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.57 10 0.16 11 0.22 12 0.22 13 0.3 14 -0.16 15 -0.33 16 0.48 18 0.57 19 -0.15 2 -0.68 20 0.57 21 0.28 22 0.06 23 0.06 24 -0.15 25 0.26 28 -0.15 3 -0.57 31 -0.15 32 0.08 33 0.28 34 0.28 35 0.28 36 0.28 37 0.28 4 -0.56 49 0.15 5 -0.56 57 0.15 6 -0.36 62 0.15 67 0.4 7 -0.51 8 -0.66 9 0.05 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 cation 4 7 10 11 12 rings 5 9 14 15 17 19 rings 6 17 19 24 28 31 32 rings 6 4 22 26 27 33 34 rings 6 5 23 29 30 35 36 rings 6 8 10 13 14 15 16 rings 37 1 1 0 0 0 0 0 1 1