1259240 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 16 8 8 8 7 7 7 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 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 12 14 15 18 18 20 20 21 22 22 22 23 23 23 13 16 19 22 17 19 8 13 24 13 17 16 21 10 11 14 15 19 14 25 15 26 16 17 18 27 28 20 29 21 30 31 23 32 33 34 35 36 1 1 1 1 2 2 1 1 1 2 1 1 2 2 1 2 1 1 1 1 2 1 2 1 1 1 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 2.94 -5.7535 2.7607 -5.0246 0.3724 1.6105 5.4459 -0.9012 -3.4621 -1.0734 -2.0304 4.0714 1.5525 -2.3469 -3.3039 4.2555 2.7671 5.164 -4.7899 6.3918 6.4797 -7.1075 -8.0179 0.3923 -0.2519 -1.9223 -2.4504 -4.1428 5.0746 7.2511 7.4137 -7.2041 -7.3765 -9.0631 -7.9169 -7.7473 1.9225 0.0946 -2.2436 -1.934 1.5068 -0.4354 1.2978 0.9416 -0.1942 -0.3736 1.6793 -0.5861 0.8492 -0.9383 1.1145 0.7701 -1.1355 -1.4406 -0.783 -0.921 0.4439 -0.3698 0.7346 2.5222 -0.9761 2.7006 -1.9548 1.731 -2.512 -1.5653 0.9035 -1.2479 -0.6434 0.413 1.626 1.0314 -0.2213 -0.0987 -1.1454 0.709 0.0318 -0.3735 0.4071 0.1021 0.2431 0.5582 -0.2826 -0.1873 -0.1938 0.6282 -0.2123 0.0293 -0.615 -0.014 0.3175 0.377 0.5743 -0.0705 -0.5631 0.0259 0.9311 -0.6405 0.9991 -0.5227 -0.1719 0.5218 0.8795 -0.7184 0.9556 -0.5546 0.0649 -1.5818 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001336E800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.7316 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.659 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18340196484690940752 106641 1 14620787224061039727 10835480 77 18336545031596294249 11315181 36 17988927786761209993 11719270 70 18342737412364341750 11796584 16 16950568813383034938 12166972 35 16443067218054049524 12516196 113 18060700593479768177 12838862 33 18340188748357574659 13402501 40 18409731772361812706 13533116 47 14045475405305354700 13685833 64 18408606963445046681 13885169 127 18410009902129036661 13914758 101 16515677806553857637 14170010 4 18412542128583285656 14251752 14 17167856444515916749 14251764 18 18201723946801198233 14251764 46 18060418014822757482 15183329 4 18114457890985152873 15196674 1 18410294683987504384 17857418 61 18342176687071617087 18006028 8 18131911559939403617 19489759 90 17458062651130475889 200 152 18131069329067458416 20238998 120 18409165511179484829 20374829 77 18260831514309009355 21236236 1 18340770347961504129 21267235 1 18342181034258950782 21304304 249 18335138666557563258 21623969 137 18202004326017877598 22224240 67 16988838389123958230 23402539 116 18260263075081383269 23559900 14 18337105786963741993 29717793 49 17749111101623182284 3004659 81 18113054947685136977 3009799 131 18333448738369734053 335352 9 18334012809615523061 347723 3 16515684446736755945 34797466 226 16630811028148076616 4073 2 17968100879524081443 4214541 1 18408324358612797392 4325135 7 18131068238135027510 465052 167 18408605864571774218 5104073 3 18271241608928432872 5283173 99 18188203195958044837 59682541 35 18130500929412319274 59755656 215 17894627033211128211 59755656 520 16008745836412151019 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 444.63 19.5 1.85 0.77 16.56 0.04 -0.04 2.46 0.49 -0.91 -0.16 -0.11 0.15 0.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 952.437 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 246 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 39 32 49 16 14 25 6 9 38 12 36 10 24 30 11 40 8 43 46 3 31 18 37 22 2 28 27 34 19 23 42 35 5 44 17 45 21 41 29 15 51 7 20 13 47 4 33 26 50 48 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.24 10 -0.15 11 -0.15 12 0.09 13 0.64 14 -0.15 15 -0.15 16 0.41 17 0.69 18 -0.15 19 0.63 2 -0.43 20 -0.15 21 0.16 22 0.28 24 0.4 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 4 -0.57 5 -0.55 6 -0.66 7 -0.62 8 0.1 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 8 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 6 1 6 12 13 16 17 rings 6 7 12 16 18 20 21 rings 6 8 9 10 11 14 15 rings 23 0 0 0 0 0 0 0 1 4