68684577 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 16 8 8 8 7 7 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 2 3 3 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 14 15 16 17 18 19 20 20 21 21 22 22 23 24 24 26 26 26 27 27 27 18 19 16 23 26 25 27 10 13 16 17 19 8 9 10 28 11 29 30 12 31 32 15 13 33 34 14 35 36 37 38 15 39 40 41 17 18 42 20 21 22 23 43 24 44 25 25 45 46 47 48 49 50 51 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 7 8 9 10 28 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 49 50 51 -1.5131 2.8587 -3.8181 -6.2018 2.5989 -0.2206 4.4972 3.5757 5.4344 3.7494 2.6647 6.2931 1.8324 5.4183 4.1976 2.1517 0.7103 0.2004 -1.4256 -2.656 -2.6487 -3.8523 -3.8378 -5.0412 -5.0341 -2.5543 -7.3796 5.1299 4.1664 2.9793 6.0817 4.8534 2.0071 3.2611 6.9772 6.9151 1.1243 1.25 5.0885 6.0169 3.6516 0.7269 -1.6952 -3.9222 -5.9311 -2.7252 -2.1431 -1.8525 -8.2122 -7.3217 -7.6096 -3.1808 -2.6803 2.6759 1.3139 -0.4114 -1.0252 1.2441 2.2122 2.0411 0.1199 1.42 1.0986 0.4527 0.195 -0.319 -1.7254 -2.0163 -3.2515 -1.5254 -0.7896 0.6042 -1.473 1.3148 -0.7624 0.6314 3.2971 0.5394 0.7518 2.9201 2.8015 2.6934 2.6917 2.0959 0.8669 1.6698 0.4869 1.0214 -0.1717 0.7443 -0.6525 -1.0817 -4.1661 1.0912 -2.5536 -1.3581 4.3786 3.031 3.0965 1.2426 -0.0278 -0.0975 -0.6171 0.1768 0.055 0.4894 -0.4304 -0.0125 -0.5207 -1.2614 0.4044 0.1914 -2.1756 1.2347 -1.3521 2.0949 1.3873 -0.1465 -0.256 -0.5971 -0.1732 -0.0028 -0.056 0.2155 0.1087 0.3804 0.327 -0.172 0.7081 -1.2752 -1.8547 -0.5532 -0.1941 1.0711 -2.7333 -2.9115 1.8723 0.5689 -0.7364 -2.0388 2.985 2.448 1.9359 -0.8314 -0.2325 0.2949 0.5522 -0.1838 -1.1518 0.6449 0.8143 1.6433 -0.1529 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04180B2100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.8255 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.625 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18260551138622354793 10670039 82 18336844038697677084 10939801 23 18261957478815370308 12107183 9 18337377259404764786 12403259 118 18261677081542654211 12422481 6 18041267769547291396 12596602 18 17386002918172656241 12633257 1 16732985357750567546 12760667 363 10737283537478954259 12788726 201 17612887297447586022 12925494 130 17977948978211515769 12978246 48 18408324397283424821 13402501 40 18130785689395887865 13617811 41 18411976962912588609 14294032 229 18058172911064475815 14950920 106 17313104214940389490 15238133 3 18340769346980494208 17810953 82 18409735045079218214 17818456 19 18336545006079100676 18222031 100 10953740023361991703 20511986 3 18042390478188165196 20715895 44 18047184160112618005 20739085 24 17675923218796569142 21033648 29 18058717118085780514 21315764 268 18263641771281829023 21792934 111 18189058604184896545 21859007 373 17169535325846966125 22149856 69 18269297707231215411 23559900 14 18266471909986212671 245318 6 17679042605508295077 3459 39 18200859751935948072 3472631 163 17846215600374347396 3680242 22 18335424568880373064 38570 142 17170138051856512684 469060 322 18267887114815887625 474144 1 17677631914920772620 5104073 3 18335710395165435203 513532 50 17988373580986956302 59682541 52 16199882691368953318 6371009 1 18409721889800664741 653340 110 18266740177727517276 6700243 42 17337063802024268854 7064713 232 18409726266350921868 7808743 9 18341889744543808914 7970288 3 8142091952550707761 960060 61 12247680469710067850 9961470 85 17763742092422673313 9981440 41 18335425681593660987 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 531.93 15.62 3.52 1.32 6.77 0.86 -0.06 -9.76 6.76 1.2 -0.81 -2.23 -0.39 -0.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1135.459 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 297.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 48 41 75 65 15 4 20 60 52 59 50 42 27 28 78 14 35 47 10 38 51 71 18 54 7 22 32 68 76 74 77 19 8 29 53 61 30 37 11 57 67 72 2 63 36 43 13 33 49 69 5 39 6 55 34 25 16 21 45 9 70 66 3 56 73 23 44 46 58 62 31 12 40 26 64 24 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.08 10 -0.03 13 0.3 14 0.14 15 -0.29 16 0.72 17 0.14 18 -0.11 19 0.33 2 -0.57 20 0.05 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.08 26 0.28 27 0.28 3 -0.36 4 -0.36 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.47 6 -0.57 7 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 5 1 6 17 18 19 rings 6 20 21 22 23 24 25 rings 6 5 7 8 10 11 13 rings 6 7 9 10 12 14 15 rings 27 1 0 1 0 0 0 0 1 1