69522171 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 16 9 9 9 8 8 8 7 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 2 3 4 5 5 6 6 7 8 8 9 9 9 10 10 11 11 11 13 13 13 14 15 16 17 17 18 19 19 20 20 21 21 22 22 22 23 24 25 26 26 26 27 27 27 29 29 29 10 12 28 28 28 16 29 30 48 30 12 14 12 20 21 14 17 15 18 19 15 16 26 27 31 23 18 32 33 23 34 24 35 25 36 24 25 28 37 38 39 40 41 42 43 44 45 30 46 47 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 10 32 18 11 33 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 -1.593 -8.0823 -9.061 -8.6811 7.1588 9.6314 9.5288 -2.7998 -4.2896 -0.6277 3.0161 -2.9969 5.0665 -1.4408 3.675 5.7993 0.7776 1.546 3.749 -5.4073 -4.422 -6.7895 5.1405 -6.6573 -5.6719 5.7551 -0.9951 -8.1259 7.7483 9.0485 3.105 1.2898 1.0526 3.2745 -5.329 -3.5993 5.6983 -7.5224 -5.7556 5.0465 6.315 6.4454 -0.3151 -1.8452 -0.4764 7.949 7.0892 10.4837 -0.0583 2.7653 0.8384 1.621 0.016 1.532 1.35 -2.3386 -0.401 -1.4746 -0.247 -1.0408 0.6977 -2.5853 0.6055 -0.0627 -1.3736 -0.3443 -1.0071 -1.0823 0.8994 0.8369 -0.915 -0.4634 1.5183 1.6157 -3.9931 1.4991 0.4452 1.1467 1.1984 -2.2334 0.4938 -1.6701 -2.0951 1.4746 -1.5165 -1.0016 2.5293 2.1309 2.3817 1.0532 -4.1429 -4.6703 -4.2805 -0.4338 1.1474 1.9931 -0.1687 -0.6052 -0.8426 1.144 0.2406 -1.8698 0.3984 -0.0048 -0.0816 -0.109 0.3301 -0.0765 1.1907 -0.0236 1.216 0.2793 -0.1493 0.3567 -0.5814 0.4002 -0.5691 -0.0924 -0.6068 0.3949 -0.5744 2.1459 0.0481 -0.0979 -0.9851 -0.7067 1.9283 -0.5743 0.8452 -1.2989 0.7879 -0.9826 -1.3195 0.773 -0.9634 2.803 1.5992 2.7832 0.8928 0.1796 -0.872 -1.6063 -1.5098 -1.7169 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0424D2FB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.1028 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.66 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17967250884580307897 10165383 225 18411417298576636003 10190206 1 17988647342155158025 10369192 42 18409445869669439943 106641 1 15357700794537161265 11386260 185 16916783024707210288 11409948 41 15267074593223466276 11411753 3 17772468152414411322 12089408 11 17967530190567145426 13530399 1 17895482535590567292 14150022 121 13407064878270362503 15183329 4 15339115732756164491 15188451 53 10952051156670154762 15461852 350 17988359368813625039 155225 1 18408323268471761181 15690457 1 11455894646680011236 15706992 2 17603878805839387364 1577012 14 18335412474194665938 16087824 20 18411419475587770969 16989713 51 17844521309667227111 16992610 120 18334585650783967614 1754911 235 17346596374267859301 18335252 114 16630525159672828912 18603816 31 13190353391989621929 19315958 150 18409735041291231390 2026 5 9151184150747914216 20505436 4 18113330921147034530 21033648 29 18341599452072807123 21095123 293 18040156223337204660 21585482 111 18268711598625320793 21792934 111 17775559846547440906 21895431 317 12750975278434598484 22002106 203 10881984808545681057 22149856 69 13046213928072390358 22224240 67 18335697227106804783 23559900 14 18059292175747382674 23576562 1 17130971218112551461 24771293 8 18408322173254802413 306946 40 17417521511249753488 3178227 256 13840267009895932910 335352 9 18413386553492065373 3411729 13 18188206490636031755 3711267 37 18335714839992914404 3991529 128 17967825950040879261 4073 2 18113904870327129842 4516262 110 18187354395078593967 4760202 170 16558459895039861800 5385378 56 18262798454686102259 5758199 1 17022902367860086138 58902169 19 15195275460899632441 59682541 35 11891334279509105350 636775 72 18335984173793236221 9663363 56 8070029952735774163 9953998 17 15574719110120418209 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 576.83 32.33 2.61 1.14 13.87 1.87 -0.19 -26.96 5.63 -3.27 0 2.19 -0.59 0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1235.078 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 324.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 11 34 26 29 10 14 37 24 18 28 23 6 17 31 19 8 20 9 33 32 30 25 13 38 21 22 12 16 15 4 36 27 5 2 35 3 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.08 10 -0.01 11 0.03 12 0.33 13 -0.14 14 0.05 15 -0.15 16 0.08 17 -0.11 18 -0.18 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 0.14 27 0.18 28 1.16 29 0.34 3 -0.34 30 0.66 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 48 0.5 5 -0.36 6 -0.65 7 -0.57 8 -0.57 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 6 7 30 anion 5 1 8 10 12 14 rings 6 11 13 15 16 19 23 rings 6 9 20 21 22 24 25 rings 30 0 0 0 1 0 1 0 1 1