68965007 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 26 27 27 28 29 29 30 30 31 31 32 10 6 10 37 9 16 38 25 31 6 7 8 33 34 35 12 14 13 15 10 11 36 17 18 19 39 20 40 21 41 22 42 25 43 44 26 45 27 46 23 47 24 48 23 49 24 50 51 52 29 28 53 28 54 55 30 56 32 57 32 58 59 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 9 3 10 11 36 3 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 -0.5545 0.516 -2.9486 -5.7881 2.788 1.7412 3.4229 3.8466 -1.7221 -0.5426 -1.6225 2.8483 4.4468 4.5787 4.2147 -4.0771 -0.9509 -2.2028 3.4295 5.4152 5.1599 5.1831 4.5853 5.7833 -5.3529 -0.8595 -2.1114 -1.4398 -6.0066 -7.1829 -6.9347 -7.6626 2.2477 2.1099 1.4822 -1.6966 0.447 -2.8314 1.9551 4.1702 5.0449 3.7809 -4.2374 -3.8915 -0.4953 -2.718 2.9828 5.883 6.0569 5.473 5.0375 6.5381 -0.3356 -2.5597 -1.3676 -5.6245 -7.7249 -7.2661 -8.5773 -1.5117 -0.4392 -0.4892 -1.4639 -0.562 -1.2032 0.6942 -1.5465 0.2672 -0.6601 1.529 1.9426 -1.3683 0.5951 -2.6254 0.0997 2.6441 1.5756 3.092 -2.2692 1.7443 -3.5263 2.9927 -3.3483 -0.6581 3.806 2.7373 3.8525 -0.4983 -1.2113 -2.1409 -2.0503 -0.2572 -1.2745 -2.2135 0.5307 0.2957 -1.4457 2.034 -0.5312 -0.357 -2.7859 1.1443 0.1052 2.6217 0.7197 4.064 -2.1302 1.6672 -4.3644 3.8875 -4.0492 4.6737 2.7727 4.7567 0.1595 -1.1131 -2.7815 -2.6156 -0.7308 1.0268 0.1622 1.6032 0.0448 0.9802 0.6303 -0.4395 0.4315 0.1566 -0.4007 0.3916 -1.686 1.4047 0.364 0.8635 0.1004 -1.6682 0.9273 -2.129 1.9406 -0.0788 1.7018 -1.3254 0.6088 -0.6661 -2.4348 -1.9337 -0.6024 -0.8059 1.3692 0.1938 -0.8652 2.0099 0.6416 1.4982 1.7244 0.4999 -0.2184 -2.3214 1.6341 1.3462 0.5688 1.9457 1.0867 -2.095 0.7397 -3.0992 2.5481 0.5482 2.1196 -1.6698 -0.2762 -3.4234 -2.531 -1.3758 -1.7417 2.1798 0.057 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041C528F00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 86.8629 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10462674 369 18339372847238880758 11227688 84 17840590288629362894 12342043 65 18341616962775882686 12623949 98 18272943712477568750 12633046 712 17828748561583498430 12988421 55 17198504365079175928 13383665 225 18114756970648604572 13383668 251 18130493215930929090 13533116 47 18131355236460780066 13540713 4 18337657621388982572 13636023 51 18272373130462506514 13673619 4 18271531905077158163 13690498 29 18337677386822964278 13782708 43 18342179921145665335 13835254 42 18343024389168194473 14347332 77 18189618245958516974 15131766 46 17487879310490354841 15840311 113 18272381863001288905 16994733 274 13190336864776027847 18608769 82 18261957336564023564 19311894 1 17835525916828143458 1979834 28 18267864059184035536 21424621 283 9367348128864270903 22182313 1 18335405851444753292 23081809 10 16845576435468043267 24771293 8 18264767834693432361 46194498 28 18342176644665237286 57527295 17 17971201318501507538 5912855 24 17558818722946683399 70251023 43 18409735027867889122 9962374 69 17988917881881739254 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 637.73 18.16 4.85 1.93 23.25 2.37 0.62 -17.48 -2.43 -4.57 1.44 -1 0.77 5.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1374.684 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 347 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 72 76 85 91 122 145 114 2 95 75 77 81 86 124 84 106 25 131 7 28 30 68 46 140 61 67 110 136 134 51 115 129 109 113 18 39 94 142 4 56 32 135 65 126 22 66 12 74 62 60 31 125 90 10 38 48 88 121 116 71 40 79 50 137 111 29 99 100 49 41 138 87 43 120 107 132 59 26 130 47 14 34 103 52 42 8 55 70 69 63 44 127 108 83 104 118 23 101 78 57 98 117 58 143 89 80 128 3 15 139 33 36 17 37 119 13 96 123 102 53 64 19 45 54 5 82 93 11 112 27 133 35 9 144 73 20 24 105 92 16 97 6 141 21 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 53 1 -0.57 10 0.57 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.41 17 -0.15 18 -0.15 19 -0.15 2 -0.73 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.17 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.9 30 -0.15 31 0.16 32 -0.15 37 0.37 38 0.36 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.29 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.3 7 -0.14 8 -0.14 9 0.47 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 6 11 17 18 26 27 28 rings 6 4 25 29 30 31 32 rings 6 7 12 14 19 21 23 rings 6 8 13 15 20 22 24 rings 32 1 0 1 0 0 0 0 1 2