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-3.2849 -0.8118 -3.3676 -2.6523 -2.8316 -0.4496 -0.1156 1.563 1.0568 -2.6729 2.1938 1.6321 -2.0754 3.2124 -0.5293 0.7244 3.7109 -4.001 -3.3003 -3.5796 -1.4631 0.2088 -0.8452 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041D265600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 141.1574 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.876 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10928967 22 18272643562878131630 114674 6 17755282815303909883 11488393 25 17274237514972258608 11513181 2 16537083468153503022 117089 54 18343585135465555526 11991303 11 17897154742410010069 12156800 1 17181154964518416529 12422481 6 11887689363312277738 13103583 49 13973671828971627510 13135754 10 17631469894307193289 13383661 66 17537744452169197131 1361 87 18340476786170986255 13690498 29 18408608049924306887 13785724 45 18338236098244758251 13965767 371 11095898054944430496 14251757 5 18338233739637786833 14251764 30 18343027717482544070 14681488 357 18266738176520410899 14950920 106 14476378513467134831 15406563 228 18046355128746552534 16090146 7 17837215878764255345 17909252 39 18342180007492988728 19309040 13 15577815128173296132 20764821 26 17907852912468686339 20775438 99 17690827278488510771 20775530 9 18262227945721530467 21792965 326 14712328284814492974 21796203 349 16845291666351136314 22440779 20 16844750641747228624 23466295 7 18341616971292328161 3737641 26 18267302208757897241 42767 28 17167861988844533726 437795 150 18056214479524720678 44344687 77 17906766886921785429 484985 159 18197786509504148417 5309563 4 18339916142979148543 57527585 21 15358266961437113628 613672 6 18196905933897433265 6695519 79 16483559019107612496 6823239 73 18340757225907422250 86090 222 17099451621727740747 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 665.91 13.28 5.45 2.55 8.33 0.6 -0.37 -16.01 -6.74 -7.89 1.35 2.34 0.15 1.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1484.949 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 359 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 41 37 46 44 45 25 19 27 18 8 38 7 36 23 34 30 15 39 12 22 31 43 24 40 33 6 47 42 2 35 26 16 32 3 11 10 28 29 9 4 21 5 17 20 13 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 46 1 -0.34 10 0.36 11 0.36 12 0.09 13 0.5 14 -0.15 15 0.3 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 0.08 26 1.16 27 0.31 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 0.08 32 0.08 33 0.16 34 0.28 35 0.28 39 0.15 4 -0.17 40 0.06 41 0.15 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 -0.36 50 0.15 6 -0.36 7 -0.42 8 -0.26 9 -0.62 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 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 acceptor 5 7 8 10 12 15 rings 6 10 12 14 16 19 20 rings 6 11 17 18 21 22 23 rings 6 25 27 29 30 31 32 rings 6 9 24 25 27 28 33 rings 35 1 0 1 0 0 0 0 1 1