53495084 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 17 17 17 16 16 8 8 7 7 7 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 2 3 4 4 5 6 7 8 8 8 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 19 21 21 22 22 23 24 25 26 26 27 23 24 25 19 20 20 16 18 9 14 15 16 38 17 18 20 12 13 28 29 14 30 31 15 32 33 34 35 36 37 17 39 40 19 21 22 41 23 24 25 26 27 27 42 43 1 1 1 1 1 2 2 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 2 2 1 1 2 1 1 19 4 18 21 22 41 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 4.7442 2.9078 7.5162 1.5081 -0.9954 -2.5293 0.1482 -5.1725 -4.1649 -0.6074 -7.9177 -6.8197 -7.3183 -5.7272 -6.2094 -2.8771 -1.9279 0.3253 1.5979 -0.1524 2.6606 3.9513 4.979 4.1408 6.1962 5.3579 6.3855 -8.6329 -8.4729 -6.3789 -7.2519 -8.1038 -6.9132 -6.135 -4.9336 -5.7688 -6.6424 -4.4047 -1.9207 -2.275 2.6232 5.5228 7.3272 2.1199 -3.0028 1.1331 0.5112 1.4861 -0.6866 0.7715 -0.1183 0.8281 1.177 -1.0466 -1.3765 -0.7697 -0.3061 0.2809 0.4457 1.6246 0.7845 0.3725 1.0991 -0.048 -0.4704 0.4545 -1.8047 0.0448 -2.2144 -1.2895 -1.8741 -0.1643 -2.3508 -1.4663 -0.4293 -1.701 0.6358 -0.6246 0.3918 1.2531 1.7826 2.0655 2.3923 -0.1022 -3.2503 -1.6268 0.7214 0.302 -0.5306 -1.3621 -2.7152 0.7023 2.1937 0.0744 0.0445 0.0018 -0.2637 -1.2694 1.111 -1.2711 1.0331 0.3748 0.3346 0.9826 0.345 -1.3252 1.0331 0.4583 0.2733 0.0989 -0.2713 -0.4456 -0.6308 -0.2026 -0.6049 -1.0224 -2.2724 1.795 1.527 -1.6623 -1.9588 2.0318 0.7608 -0.2075 1.3382 -0.3624 2.1192 -0.7314 -1.0567 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0330452C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 47.1023 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18335987567228577308 10299344 5 17917714608319719635 10692045 39 12751233722725164507 11135609 127 12252197306864904198 11456790 92 10663826265075883030 11524674 6 14908177569371910829 11719270 70 15140670384774704824 12166972 35 18343022202908190025 12236239 1 17703792484117775520 12516196 113 18343300370696447849 12596602 18 17346595279267412235 12623949 98 18270126682515845142 12730499 353 18408039598961473378 13533116 47 18343021094758622080 13540713 5 15938357154231991849 1361 2 18334296478940778610 13668630 136 18113337536050108843 13685833 64 18408044013792370723 13782708 43 18263638485447562530 13968360 50 14273729646796787112 14117953 113 11674874473532121248 14251764 18 17917993888805577279 14294032 229 14635975752700681063 15142383 8 9151174247227666334 15183329 4 18411414012605310715 15198563 99 17822285726751164277 15348495 7 12679161852411253551 15352257 5 18272932721988879055 15419008 145 9367083133450338790 15716309 27 17989205958733950881 15728490 51 18340205288456226830 15849732 13 17968096447587330087 17134984 74 18187642513684137067 18335252 98 18341896294827461670 18365409 1 18264776643729651838 20715895 44 11530486610155263618 21150785 3 17530683221308327847 21267235 1 17489592238690906344 21774942 28 12180113251227601279 21781051 124 16056328327127346980 22224240 67 18409726292468631866 22956985 138 16126151541807131350 23516275 137 17702689677755179431 23522609 53 17702127904865053137 23559900 14 18335983172179288848 23576562 1 14274606022147115723 24771293 8 17240770575408550196 3004659 81 16443069412803364989 3009799 131 15719110266434366164 3178227 256 15626223537157511466 34797466 226 18334018306894515660 3633792 109 18260545607063465749 4325135 7 18409451397487333252 4340502 62 18342453760128842706 465052 167 17346597465495111204 5385378 56 13829860084008002356 54039377 194 17703232790098108022 59755656 215 17313099743895186626 59755656 520 12895347777151681325 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 542.27 21.79 2.14 1.61 22.04 1.02 -0.5 7.31 -1.37 -2.69 -0.35 1.17 -0.63 0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1097.368 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 319.4 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 79 29 44 60 93 38 77 65 52 75 35 67 82 13 92 87 55 31 58 24 68 70 78 100 72 85 43 81 64 25 20 86 66 57 53 54 49 91 94 42 88 4 36 84 27 41 61 45 102 76 12 96 26 89 50 56 83 34 74 15 69 80 11 62 30 10 28 59 103 40 51 3 37 46 63 73 14 17 32 98 19 23 22 18 71 99 16 2 33 101 48 6 97 8 7 21 39 95 9 90 47 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.18 10 -0.42 14 0.27 15 0.27 16 0.57 17 0.36 18 0.62 19 0.12 2 -0.18 20 0.58 21 -0.18 22 0.03 23 0.18 24 0.18 25 0.18 26 -0.15 27 -0.15 3 -0.18 38 0.37 4 -0.24 41 0.15 42 0.15 43 0.15 5 -0.38 6 -0.57 7 -0.57 8 -0.55 9 -0.42 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 4 10 18 19 20 rings 6 22 23 24 25 26 27 rings 6 8 11 12 13 14 15 rings 27 0 0 0 1 1 0 0 1 2