53337406 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 8 8 7 7 7 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 2 2 3 3 3 4 5 5 6 6 7 7 8 8 9 10 11 11 12 13 13 14 15 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 24 24 25 25 25 12 18 14 19 4 6 28 9 10 16 7 8 10 11 9 16 13 15 12 26 14 17 21 15 27 29 20 30 19 31 32 33 34 22 24 23 35 23 25 36 37 38 39 40 41 42 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 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 -5.2838 -5.5552 0.0109 1.3524 -0.8415 -0.4993 -1.8125 0.6111 1.7144 -1.9175 -2.9446 -4.2094 3.1095 -4.338 -3.2007 0.4157 3.6633 -6.4811 -6.6231 5.0137 3.9061 5.8104 5.2567 5.5845 7.2581 -2.8402 -3.327 -0.5021 1.223 3.0454 -6.4488 -7.3246 -7.5636 -6.6138 3.4917 5.8628 4.8285 6.384 5.9775 7.7381 7.3835 7.7955 1.3631 -1.4299 2.0538 2.1172 -1.862 0.8058 0.3037 -0.0033 0.8619 -1.0733 1.117 0.5447 0.5188 -0.8098 -1.6054 -1.3533 -0.4344 0.6179 -0.4885 -0.7669 1.1396 -0.1461 0.8072 -1.791 -0.4867 2.1749 -2.6635 2.905 -2.0554 -0.9164 0.2193 1.3118 -1.0278 -0.0936 1.8823 1.2996 -2.1816 -1.3571 -2.6435 0.0914 -1.5455 -0.264 0.3835 -0.27 0.3401 0.3157 -0.4519 0.0939 0.0262 -0.1057 0.0438 -0.2579 0.2316 0.1569 -0.0664 -0.1488 -0.3377 -0.381 0.7882 0.6211 -0.406 0.6808 -1.0285 -0.2812 -1.1358 1.6061 -0.4168 0.4572 -0.563 0.5321 -0.5515 1.5432 1.6426 0.5515 -0.2563 -1.4295 -1.7063 -1.8916 2.2962 2.2153 1.0427 -1.2143 -0.6654 0.5107 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.06.29 032DDD3E00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.7587 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.911 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18054506074012906701 10299344 5 18333453135983773946 10906281 52 18339660978687146163 11315181 36 17917716820270205265 11524674 6 16917348147454894135 11578080 2 17170097159246092311 11646440 116 17561372794205226313 11719270 70 18272649017597217935 11796584 16 18341619252210060662 11963148 33 18342170089739341255 12107183 9 17612303057440726336 12166972 35 18408887364485514397 12236239 1 18260831501334443196 12516196 113 18131631192795132600 12788726 201 18341337691265328800 13288520 33 18341895208174466061 13533116 47 17895189970722818010 13862211 1 18342173384336725047 14251752 14 18186795851349843381 14251764 18 18409729573443876670 15099037 51 18342460365345380293 15183329 4 18410575089163774653 15196674 1 18341894155633321273 15419008 47 16343984684994280568 17349148 13 18059859488480072164 1813 80 17821733793367166310 18681886 176 18201995568869432057 19489759 90 16917072148703494243 20028762 73 17774436200201470031 21267235 1 18412268354118699379 21792934 111 18340473513527557184 22956985 138 17840596894727037662 23035841 295 18411139129833160722 23402539 116 18060134353955801613 23522609 53 18191896515761681749 23536379 177 17821446850374867253 23559900 14 18058443364796045329 23569943 247 14925329825710570480 29717793 49 18411426111807206412 3004659 81 18407762539005505660 335352 9 18413388752763182469 34797466 226 16845296081129442056 350125 39 18411136935580106869 3680242 22 18337112272116341762 397830 11 15697137699132367750 4017518 198 17275390906627542982 4072396 5 18201717336587982366 4073 2 17896043316125794482 4340502 62 14405186174971869036 465052 167 18335424586028431034 5104073 3 18200597024691847457 5385378 56 17916318155865586783 54039377 194 17969497110123425946 559249 180 18413387635839680567 59755656 215 18130793338716668335 59755656 520 17894629288454496227 6138700 20 18412829066336273742 6328613 192 18336551611153720124 7226269 152 17846782892808971225 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 487.81 17.66 1.8 0.92 0.12 0.01 -0.09 2.89 -0.23 -0.03 -0.14 0.99 0.13 -1.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1112.811 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 254.8 Conformer RMSD 7 2011.06.29 0.6 Diverse Conformer ID List 6 2011.06.29 2 4 5 3 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 30 1 -0.36 10 0.31 11 -0.15 12 0.08 13 0.05 14 0.08 15 -0.15 16 0.16 17 -0.15 18 0.28 19 0.28 2 -0.36 20 -0.14 21 -0.15 22 -0.14 23 -0.15 24 0.14 25 0.14 26 0.15 27 0.15 28 0.27 29 0.15 3 0.3 30 0.15 35 0.15 36 0.15 4 -0.71 5 -0.62 6 -0.15 9 0.23 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 5 3 4 6 8 9 rings 6 1 2 12 14 18 19 rings 6 13 17 20 21 22 23 rings 6 5 6 7 8 10 16 rings 6 7 10 11 12 14 15 rings 25 0 0 0 0 0 0 0 1 3