1275910 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 35 8 8 8 8 8 8 7 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 2 2 3 4 4 5 5 6 7 8 9 9 9 10 10 11 11 12 13 13 14 14 14 15 16 16 18 18 20 20 21 21 24 24 25 26 26 26 27 27 27 19 8 12 17 22 26 23 27 22 23 15 10 11 17 12 15 14 18 13 16 20 22 23 28 19 17 21 19 29 24 30 25 31 25 32 33 34 35 36 37 38 39 1 1 1 2 1 1 1 1 2 2 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 2 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 -1.3945 2.8625 0.3034 -3.368 -3.0189 -1.956 -4.5019 1.7763 0.2743 1.0315 -1.0901 2.3799 3.1851 -2.1227 0.6486 2.4639 0.9489 -1.5625 -0.7207 4.5775 3.1508 -2.4545 -3.3671 5.2549 4.5472 -3.7528 -4.0949 -1.7504 -2.6375 5.145 2.6243 6.3414 5.0899 -4.2226 -4.4799 -2.8831 -4.5598 -3.6833 -4.8322 -4.5 -2.3258 2.2848 2.4614 -0.3694 1.2449 0.2464 -3.2082 -0.0201 -1.1437 -0.3267 -1.0858 0.0826 0.7335 -2.4771 1.2824 1.2683 -1.6613 -2.7902 0.0879 2.4703 1.4801 0.1992 1.2829 2.4644 3.2646 -0.9455 1.4887 -1.8367 -0.8188 3.4 1.2961 3.386 2.6428 4.0041 3.79 -1.7554 -1.3586 -0.1784 0.8751 0.4225 -0.536 0.8134 -2.1251 2.1719 -0.4738 0.6071 -0.0568 0.1772 0.0072 0.1646 -0.0797 -0.2144 0.4552 -0.3296 -0.3258 0.2856 0.5208 -0.0817 -0.5777 1.0787 -0.9308 -0.3316 -0.5774 1.9335 -2.8724 -0.9148 0.3504 0.1071 -0.7713 -0.3351 -0.77 2.7015 1.5877 2.3392 -2.3024 -3.7971 -3.1278 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0013780600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.0275 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.02 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 16895117912169428307 10688039 33 17101998137137710539 10967382 1 18335137566697204214 1100329 8 18050016772468925401 11135609 187 18335690698260870469 11640471 11 17986967245068880313 12236239 1 18201998815975711381 12293681 160 18270100436154593869 12553582 1 17542503838448020739 12788726 201 17917703613662494943 13009979 54 17843112615299804770 13140716 1 17760384574478572002 13583140 156 16443342100625582528 138480 1 17543635231907659018 14790565 3 18263945292748585804 15420108 30 16257877239709250952 15475509 8 17266405491435921998 16945 1 18334578988978305170 17138139 8 17984113093561996239 17349148 13 18339630218204984888 19319366 153 18198911314510724937 19591789 44 17976268937339030350 20510252 161 17906178700020081818 20511986 3 18200297828285141857 20739085 24 17900563189062794448 20775438 99 15824627425451880846 21033648 144 18190171464038311540 21033648 29 16733260162331773109 21033650 10 17773342126155303228 21756936 100 18271823331725033520 22182313 1 18265632038011252862 22907989 373 17977960299090388420 2334 1 18118972631573001254 23419403 2 16982376773988229179 23558518 356 18340780307040714534 23559900 14 18338516443818955068 23598288 3 17917146088389762405 238 59 17609173980165092718 23845131 108 18261970544057613603 25147074 1 18271517586046232513 266924 1 18272360941756465341 2748010 2 18190750915245248126 283562 15 17975137853137980850 335352 9 18334573543387146126 350125 39 17901112128600443414 352729 6 18265332987621950966 3886686 26 18119495904829897274 474 4 18337111168019277889 484989 97 17901660802668889015 57527293 21 16371878251171576337 6034566 193 17970368089833892700 633830 44 18269562645407598678 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 521.39 8.63 4.43 1.56 5.16 3.18 0.61 -5.64 2.4 -2.05 -2.3 -2.88 -0.55 -1.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1152.904 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 11 5 4 6 7 10 8 12 9 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.11 11 -0.14 12 0.09 13 0.05 14 0.27 15 0.29 16 0.09 17 0.4 18 -0.15 19 0.11 2 -0.02 20 -0.15 21 -0.15 22 0.66 23 0.66 24 -0.15 25 -0.15 26 0.28 27 0.28 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.43 5 -0.43 6 -0.57 7 -0.57 8 -0.41 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 hydrophobe 1 14 anion 1 3 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 2 8 10 12 15 rings 6 13 16 20 21 24 25 rings 6 9 10 11 15 18 19 rings 6 9 10 12 13 16 17 rings 27 0 0 0 0 0 0 0 1 1