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2019.06.18 81.384 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18123485022961893520 10305334 12 17460013275342985136 10675989 125 18410578357919366752 11062273 19 18410578375499551772 11297010 23 18410287030255979204 11763715 3 16916229845187046450 12788726 201 17036705348808867106 13540713 4 18115041770035016627 14068700 675 17770775719664861355 14117953 113 18411702068199477260 15021287 119 17981619161120307665 15082195 135 18412542089501324986 15198563 99 17403182495842075870 15320295 44 18271800204075029981 15324884 4 17677919905863335763 15400415 2 18196100069543303464 15439362 3 18409167680021339777 15705408 1 18266755575675475692 15950262 2 15505230048570747382 167882 2 18410858745915358378 19053607 189 18338782490646450353 19304671 126 17752738296685526141 20554085 129 18129929209083575392 20775438 99 18337654387568895839 21033648 144 17968928807843882581 23522609 53 17702962348739374025 23559900 14 18337675204900463011 24771293 8 18198895912737129906 25025965 108 16480834206588694292 255183 313 17333402458474046986 3103668 31 17474384055142398934 4015057 19 18191881023608442771 4017518 198 18338523066516556004 4403749 210 17977101589616695784 4409770 3 17904200682891444371 44802255 64 17977113675722783724 4516262 110 18410003369558035941 46194498 28 18263070042731831165 5171179 24 18119243961231005764 563151 97 18196083571961314614 57527295 17 17917712427083294025 6898599 12 17759245485360620708 9981440 41 18264494073034562209 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 707.19 15.47 8.64 1.48 17.3 6.36 0.14 -17.26 -7.82 -19.86 -1.65 2.31 0.66 1.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1535.667 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 389 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 6 66 74 23 11 65 50 37 25 30 61 90 62 82 106 71 17 49 101 34 63 75 83 70 91 69 58 31 32 20 73 42 41 76 72 77 4 51 7 24 99 53 8 40 18 45 19 87 100 92 15 10 12 68 59 35 85 27 64 95 16 46 33 94 89 39 105 93 104 22 79 29 36 38 102 98 57 9 78 13 67 21 5 80 81 55 44 84 48 88 103 97 26 28 43 86 56 2 60 96 54 47 52 3 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.56 10 -0.41 11 0.16 12 0.21 13 0.21 14 0.3 15 -0.16 16 -0.33 17 0.27 18 0.48 2 -0.68 21 -0.15 22 0.28 25 0.69 26 -0.15 27 0.28 28 0.28 29 -0.15 3 -0.57 30 -0.15 31 0.08 32 0.06 33 -0.04 34 0.11 35 0.28 36 0.18 37 0.18 4 -0.36 48 0.27 5 -0.02 55 0.15 6 -0.69 60 0.15 61 0.15 62 0.37 63 0.4 7 -0.66 8 0.03 9 -0.49 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 16 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 cation 1 8 cation 1 8 donor 1 9 donor 4 6 11 12 13 rings 5 5 10 32 33 34 rings 5 8 15 16 19 21 rings 6 1 20 23 24 27 28 rings 6 19 21 26 29 30 31 rings 6 7 11 14 15 16 18 rings 37 1 1 0 0 0 0 0 1 2