70680673 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 20 22 23 23 23 24 24 24 3 4 6 13 20 21 22 9 10 19 21 21 22 38 11 25 26 12 27 28 12 29 30 31 32 14 15 17 33 18 34 17 18 19 35 36 20 37 23 24 39 40 41 42 43 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 4.0137 -3.4193 4.5724 3.9176 -4.827 4.7928 -2.5977 -4.9638 4.2592 5.1228 4.1618 5.2506 2.3892 2.064 1.4328 -0.1741 0.7824 0.1511 -1.4933 -1.74 -3.6679 -5.4808 -6.99 -7.5565 5.001 3.3138 6.06 4.3313 3.1817 4.2933 6.2332 5.1222 2.7889 1.6551 0.5615 -0.5769 -1.0564 -5.6339 -7.4487 -7.2273 -7.1202 -8.6413 -7.347 1.2556 -2.707 0.7932 2.6767 1.7212 0.4735 -0.2593 -0.6256 0.687 -0.9693 -0.7055 -1.4775 0.5727 -0.6001 1.2067 -0.505 -1.1388 0.6678 -1.06 -2.4134 -1.0199 0.6835 0.6778 2.0659 1.2837 1.2205 -1.0891 -1.5165 -1.1443 -0.697 -1.2173 -2.561 -1.1066 2.1288 -2.0433 1.1791 -3.2371 -1.3908 0.2407 0.0321 2.5198 2.0167 2.7272 -0.8575 -0.2875 -2.1152 -0.5756 0.3116 0.4332 -0.1601 0.107 1.8104 0.2727 2.4191 1.6999 -0.7154 -1.3971 0.0777 -0.4924 -1.2857 0.1891 -0.3773 -0.4742 -0.0956 0.2968 0.4887 0.7274 2.3546 1.8693 -0.2778 -0.242 2.1963 3.5046 2.1114 1.7722 -2.0279 0.6067 -1.8465 0.8144 -0.6269 0.1197 -0.4054 1.3416 1.6233 0.8625 -0.1199 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436806100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 38.2927 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.614 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18261123989124311145 10554248 39 18334849520199232503 10692045 39 18189054214032131043 11089746 13 15482398590255526262 11405975 8 18334573594024647243 11646440 116 17703799128421445081 11796584 16 18339930406565662206 12107183 9 18336259055240312410 12236239 1 17967816072164256519 12422481 6 18115300073288332759 12596602 18 17603591859042842801 12633257 1 18409727382942055685 12778500 126 18040715831520797480 12969540 114 16272207492122484757 13073987 5 18190742122998865331 13533116 47 17458344126386917640 13782708 43 13190340188821822761 13785724 45 18192712233641882634 14251758 9 17603854581786092071 14341114 176 16370446657194041013 14528608 73 10879995791551526466 15142383 8 17458615688262552581 15183329 4 18410575102365207373 15238133 3 18342737420595054025 173720 79 18409729534947400721 17818456 19 18410008819227338512 1813 80 16588017996692396750 20157964 124 14333406757396633024 20281389 69 18260548931452646397 20554085 129 17917420987750892435 21033648 29 17417516012815836450 21150785 3 10303803298499446635 21267235 1 8070018974973315389 21315759 148 14707203314496955925 21421861 104 18113612353305420722 21774942 28 16342868616536674977 220451 1 17748829652099920151 22149856 69 10809333417787378221 23081809 10 18261110816016619679 23559900 14 18202014222176493870 268830 7 18188482600854782452 2748736 6 18343300332764733761 2838139 119 17988915657636785905 3004659 81 18410300215841987548 312425 54 16950287329969272889 3459 39 18268978822578055785 345986 75 17750493123568235680 34797466 226 13973965411234227409 3680242 22 18409732845998096417 4072396 5 18202560661969517774 445580 126 18271526387109598673 46194498 28 12757155662752442178 495365 180 16415481562772971238 5104073 3 18188206619146693507 5385378 56 18270687442299481131 573450 72 18337665420653732359 8509985 295 18411976975221756304 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 469.06 16.99 2.36 1.58 21.41 0.34 0.44 -7.32 6.03 1.88 -0.15 -3.26 0.07 -2.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 969.083 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 270.4 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 31 25 37 38 41 22 18 15 28 36 3 26 40 23 2 32 16 6 33 34 43 44 14 42 20 35 39 27 24 17 10 19 29 30 13 21 9 7 11 5 4 12 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 1.45 10 0.36 13 -0.01 14 -0.15 15 -0.15 16 0.05 17 -0.15 18 -0.15 19 0.17 2 -0.08 20 -0.11 21 0.44 22 0.57 23 0.06 3 -0.65 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 4 -0.65 5 -0.57 6 -0.85 7 -0.57 8 -0.49 9 0.36 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 2 7 19 20 21 rings 5 6 9 10 11 12 rings 6 13 14 15 16 17 18 rings 24 0 0 0 0 0 0 0 1 5