5994 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 8 8 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 20 20 20 21 21 23 23 23 19 22 4 5 11 24 8 9 15 6 12 25 7 10 26 14 17 18 13 19 27 10 28 29 30 31 13 32 33 16 34 35 36 37 16 21 38 39 40 41 42 20 43 44 45 46 47 23 22 48 49 22 50 51 52 53 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 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 11 5 24 2 1 4 3 8 9 15 1 1 5 3 6 12 25 1 1 6 5 7 10 26 1 1 7 6 17 14 18 2 1 8 4 19 13 27 2 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 5.5193 -6.0868 1.4339 2.3077 0.0467 -0.6905 -2.1518 3.6031 1.6068 0.1769 2.348 -0.78 3.7406 -2.9014 2.5671 -2.1694 -2.8808 -2.1473 4.8185 -4.39 -4.1546 -4.9586 5.1424 1.271 0.1587 -0.8 3.4792 1.5563 2.1719 0.2299 -0.2911 2.0569 2.342 -0.2776 -0.8664 4.4788 4.0549 3.1205 3.1514 1.6446 -2.0853 -2.7318 -2.6716 -2.4987 -1.5297 -1.7684 -3.1568 -4.8349 -4.6748 -4.6479 5.2323 4.3687 6.0984 -0.1943 -0.2507 0.9512 -0.2438 0.9463 -0.3711 -0.456 0.0988 -1.5287 -1.6282 2.1533 2.1632 1.6284 0.8486 -0.3066 2.1357 -1.6553 -0.6683 -0.633 -1.633 0.9011 -0.3272 -1.9304 0.8817 0.9952 -0.3333 -0.1162 -1.5603 -2.4141 -1.8175 -2.5134 3.0076 2.4836 3.0892 2.1911 1.9412 2.0657 0.5632 -1.1975 -0.3621 2.2528 3.0064 -1.6512 -2.6078 0.0706 -1.66 -0.5891 -2.4457 -1.7721 1.8437 -1.7651 -2.6714 -2.3109 -0.6738 1.0003 0.3837 -0.0536 -0.267 0.13 -0.4583 0.715 0.4072 -0.1541 0.172 0.1673 0.5654 -0.1581 -1.5816 -0.4566 0.2149 -1.989 0.237 0.0305 0.3236 0.5179 0.9272 1.4727 -1.3554 1.2265 1.7854 1.5032 0.0958 -1.2308 0.2905 0.7916 -0.8726 -0.1355 1.2613 -0.1802 1.5206 -1.9493 -1.8394 -2.1653 -1.5441 -0.0974 1.2939 -0.1712 -2.5089 -2.2577 -2.4093 0.6153 -1.0171 0.5358 2.0037 0.7216 0.5558 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000176A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.753 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.544 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18201707470937288174 11578080 2 16735504162595976071 12011746 2 18409162217391969607 12166972 35 17603872204063203628 12236239 1 17603871074418154532 12403259 226 18336255786986815404 12403259 415 18335412482958543924 12403814 3 18130782378513639869 12553582 1 18338221717702324952 12596599 1 17987820603625907019 12633257 1 17131831005655125305 12788726 201 17775019997920864744 13140716 1 18340205314157224803 13224815 77 18410851092199331773 13288520 33 18410292484731984374 13533116 47 18114178610294080538 13675066 3 18131626811601150672 13862211 1 18410849962728668267 14341114 176 18409168813849981904 15196674 1 18411416245465779153 15209289 33 18334011687722002754 15788980 27 18186517700445444623 16945 1 18339359652440080821 17349148 13 17749108868224260082 17804303 29 18411699893790893516 1813 80 17386002905461970533 18186145 218 18187634834582563988 19141452 34 17846499266159153151 19591789 44 18411133675277721730 200 152 12757146892365082219 20028762 73 18201995564227234375 20261772 1 18273210919493618463 21267235 1 18410018727500385283 221490 88 18409166649439789304 22182313 1 17844816884139647212 23402539 116 18342730827778225614 23503953 91 16917062291473987774 23522609 53 18120687736084016908 23557571 272 18271531913740757428 23559900 14 18409441509834756048 296302 2 11383832675300145157 3286 77 18333446551972859276 335352 9 18411134701938416581 350125 39 18410013221468707072 4214541 1 18410572855770549537 4340502 62 15052018978466764255 465052 167 18408609162494968322 5104073 3 18342454867555211496 59755656 215 18335139748050532439 9709674 26 18264488553843103459 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 461.59 11.3 2.19 1.08 0.22 0.54 0.44 -3.21 -2.6 -0.31 -0.22 0.04 -0.2 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 988.487 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 254.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 12 1 -0.57 14 -0.28 16 0.14 19 0.45 2 -0.57 20 0.06 21 -0.14 22 0.49 23 0.06 50 0.15 7 0.14 8 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 acceptor 1 2 acceptor 5 3 4 8 11 13 rings 6 3 4 5 6 9 10 rings 6 5 6 7 12 14 16 rings 6 7 14 17 20 21 22 rings 23 6 6 0 0 0 0 0 1 15