60184318 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 60 61 62 63 64 65 66 67 68 69 70 8 8 8 8 7 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 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 14 14 15 15 15 16 16 18 18 18 19 19 20 20 21 22 22 24 24 25 25 25 26 26 27 27 29 29 30 30 31 31 32 32 32 33 33 34 34 36 36 36 22 60 23 28 32 35 36 10 15 16 11 12 23 17 21 25 23 29 59 10 11 12 13 37 38 39 40 41 42 17 20 16 18 19 43 17 22 44 45 46 19 47 48 49 50 21 24 26 51 52 27 53 54 55 56 28 57 28 58 30 31 33 61 34 62 63 64 65 35 66 35 67 68 69 70 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 15 5 17 22 44 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 -5.5576 2.7025 -1.5444 8.7746 -3.118 1.0991 -3.6518 3.2828 -0.9012 -1.7281 0.45 -0.1032 -1.7662 -4.5265 -3.9173 -3.1714 -3.1278 -4.7863 -5.404 -1.4289 -2.639 -4.4089 2.4035 -0.2404 -5.0546 -2.7099 -0.2992 -1.516 4.679 5.4035 5.3308 -2.8207 6.7798 6.7071 7.4316 9.3769 -1.7792 -1.2116 0.7237 0.6278 -0.2808 -0.1063 -4.9882 -4.8074 -2.4763 -2.851 -5.4372 -3.9882 -5.0254 -6.4685 -4.7089 -3.6556 0.7219 -5.3232 -5.6666 -5.224 -3.6788 0.6216 2.8876 -5.8631 4.9078 4.8402 -3.2786 -3.4801 -2.6571 7.3389 7.1511 10.4469 9.2827 8.9922 0.3927 1.3473 -5.4645 -0.0927 2.492 1.2293 -1.2077 0.7306 1.2318 2.3876 1.0321 1.5967 -0.0563 3.4668 1.2595 2.943 0.036 3.9559 2.6724 -1.3898 -2.0969 1.211 1.1181 -2.0884 -1.5631 -3.4639 -3.4553 -4.1312 0.5215 0.1281 0.7083 -6.1002 -0.0781 0.5021 0.1089 0.1166 2.2452 3.3475 1.8058 0.0482 0.9769 2.652 4.0377 1.2891 3.7824 2.1619 4.813 3.892 1.7482 2.6673 2.2075 0.8142 -1.5864 -2.0012 -0.6882 -2.2862 -3.9456 -3.9886 0.5764 0.3715 -0.0212 1.012 -6.0762 -5.6906 -7.1541 -0.3845 0.6649 -0.0882 1.1588 -0.5864 2.3618 -1.6343 -0.8379 0.1721 0.6476 -0.0218 0.3217 0.5465 0.5324 1.1523 1.2593 -0.7448 0.3809 -1.0914 0.8677 -0.742 0.5349 -2.4861 -2.0139 0.0464 0.0226 2.319 -0.4626 -0.2496 0.2828 -0.2716 -0.5456 -0.5543 0.4509 1.5761 -0.768 -0.8313 1.4825 -0.8618 0.2635 -1.1044 2.2403 1.0211 1.9843 1.7014 -1.6286 -1.0336 -0.2938 0.2318 -0.8719 -1.4424 -2.6079 -3.2155 -2.4329 -1.8134 2.6624 3.0085 -0.2517 1.2468 0.0622 -0.5195 -0.2608 -0.7694 1.4699 3.2846 2.5319 -1.6817 0.1635 -1.6041 -1.0798 2.3624 -1.8381 -0.9943 -1.4279 -1.851 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039656FE00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 121.6421 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.151 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18341619162385324737 10290309 65 18340774719331135862 10411042 1 17909830182294769287 10577160 183 17750497525930643792 10622 236 18118679066300821542 10940486 97 18334012830700697292 11524674 6 17346601885217179358 12522641 33 18191293889802174757 12988421 55 18270411477533540545 13911987 19 18268138778414728465 14866123 147 18199475531358971499 15021287 119 17603873329550668692 15042514 8 18125442157785782611 15230672 131 18340206268590062914 15320294 125 18334014999574570974 15361156 5 18115878575951166450 15439362 3 17760642573770970373 15484559 13 14575134110086120286 20511986 3 18040707053309576408 20609170 92 18263078830340316613 20771845 165 17899976028141615901 20771845 38 18342466902639709083 23516275 137 18120117004493738922 23559900 14 18128813243272375984 23576562 1 18114183073071459236 3103668 31 18265882735415890103 3383291 50 18200318839455311539 4015057 19 16629947932446646032 4017518 198 18339074874834272518 4394409 98 18336260137556779604 4409770 3 18409722989670410287 44802255 64 18334293124022980429 504843 32 18261106336381449911 5080951 261 17917416674986282575 5085150 59 18339066112731352567 5265222 85 18336551616345128776 5372103 7 16880173526809324333 57527295 17 16701452339091841233 6058803 2 17905345257121411285 6669772 16 18200036114489565719 6691757 9 18343584023437712472 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 697.46 18.79 5.94 1.73 55.1 10.11 -0.15 -8.36 1.28 -13.09 3.74 -1.71 -1.41 1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1519.533 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 381.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 22 32 15 24 37 36 18 33 25 21 34 3 14 20 16 35 39 30 11 26 28 8 6 27 19 7 9 13 23 17 10 38 12 31 5 4 2 29 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 49 1 -0.68 10 0.27 11 0.22 12 0.22 13 -0.16 14 -0.19 15 0.45 16 0.37 17 -0.33 18 -0.2 19 -0.2 2 -0.57 21 -0.15 22 0.28 23 0.69 24 -0.15 25 0.26 26 -0.15 27 -0.15 28 0.08 29 0.12 3 -0.36 30 -0.15 31 -0.15 32 0.28 33 -0.15 34 -0.15 35 0.08 36 0.28 4 -0.36 43 0.1 47 0.1 48 0.1 49 0.1 5 -0.81 50 0.1 53 0.15 57 0.15 58 0.15 59 0.37 6 -0.51 60 0.4 61 0.15 62 0.15 66 0.15 67 0.15 7 0.05 8 -0.55 9 0.16 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 1 8 donor 4 6 9 11 12 rings 5 7 13 17 20 21 rings 6 20 21 24 26 27 28 rings 6 29 30 31 33 34 35 rings 6 5 9 10 13 15 17 rings 36 1 1 0 0 0 0 0 1 2