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035F47D100000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 87.0148 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.851 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18117007787273455548 11045515 52 17973996543188491069 11101153 10 17972886031860294340 11552529 35 18202005464474348305 12623949 98 17985290674393989254 12788726 201 18188751938876348147 13004483 165 18267010829945375907 13383665 225 18115609147598794076 13583140 156 18343021082000203996 1361 2 17475791425830425545 13690498 29 18267888153940055846 140371 6 17900550278548981803 14068700 686 18267583705140969904 14840074 17 17841157963151628903 15276724 80 18412825807378937343 15361156 5 18261691349091526738 17492 89 18342178890490722858 17627616 140 16320343758847180108 1813 80 17981062013451307951 18393751 57 17549533463403882936 20286276 3 18412833473210011770 20775438 99 17766509786822900149 21033648 144 18341890758246118652 21033648 29 18118676617616055385 21065198 57 18339929220811264442 21307412 95 17698454221736516630 21703447 108 18337942489289474986 221490 88 18412833490775067866 22393880 68 18343311370693060460 22440779 20 17102899500412025338 23536364 44 17112128539502294772 23557571 272 18042399299987297995 23558518 356 18187085074204605681 23559900 14 18199464373307457090 25019877 29 17482844754790487196 3298306 158 17686341971516561879 3729539 64 17256818793355388383 3737641 26 18199198453921979754 44062 13 18338522915385844822 463206 1 17975133145880613842 469060 322 17550921003753416151 5252454 2 17606399856440877709 5309563 4 17976256060615295635 57527585 103 17096665381610133641 613672 6 18045501078288041731 621550 34 18196655322371147496 6287921 2 18188501271226051676 6913067 236 18052804038486902602 7399639 24 18125433361565815880 9709674 26 18411697664576045490 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 549.19 10.95 6.13 1.25 5.6 0.79 -0.15 -2.89 -0.31 -3.76 -1.66 -0.94 0 3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1193.991 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 299.5 Conformer RMSD 7 2012.01.18 0.8 Diverse Conformer ID List 6 2012.02.08 2 121 86 74 124 78 110 58 56 67 45 90 107 71 33 27 113 79 115 122 50 117 68 102 89 69 39 54 85 92 76 5 91 21 109 80 51 22 38 29 105 111 72 118 82 95 34 3 4 100 13 48 75 25 37 125 70 23 88 94 19 17 84 41 93 47 62 61 81 98 57 101 60 73 11 108 7 8 99 44 16 87 32 123 65 40 49 43 106 18 28 116 64 46 10 42 112 14 66 97 35 83 63 120 119 30 114 6 55 24 20 36 15 126 59 104 52 103 96 1 31 9 26 53 77 12 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.19 10 0.27 11 0.27 12 0.37 13 -0.14 14 0.28 15 0.28 16 -0.15 17 -0.15 18 0.41 19 -0.15 2 -0.34 20 -0.15 22 0.19 23 0.31 24 -0.15 25 0.48 26 -0.15 27 -0.15 28 -0.15 29 0.82 3 -0.34 4 -0.56 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 6 -0.87 7 -0.62 8 -0.62 9 0.41 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 4 acceptor 1 5 cation 1 6 donor 3 6 7 18 cation 3 7 8 25 cation 6 13 16 17 19 20 22 rings 6 21 23 24 26 27 28 rings 6 4 5 10 11 14 15 rings 6 7 8 18 21 23 25 rings 29 1 0 1 0 0 0 0 1 8