5663297 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 16 8 8 8 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 15 16 16 17 17 18 18 19 19 20 20 22 22 23 23 24 24 24 25 26 28 28 28 29 29 29 30 30 30 13 12 21 29 14 27 28 27 10 12 13 13 14 34 15 18 35 16 17 12 14 15 31 19 32 20 33 22 23 21 36 21 37 25 38 26 39 25 26 27 40 41 30 42 43 44 45 46 47 48 49 2 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 11 12 14 15 9 31 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 43 44 45 46 47 48 49 5.3307 1.2665 6.4661 0.7217 -7.0552 -7.5652 3.1506 2.807 -1.1312 4.0089 0.8937 1.7633 3.7127 1.4284 -0.4378 4.3569 4.4685 -2.5247 5.1861 5.2977 5.6565 -3.3852 -3.0523 -5.291 -4.7667 -4.4338 -6.7316 -8.449 6.911 -8.6027 -1.0553 3.9935 4.1921 3.2137 -0.587 5.4621 5.6269 -3.0405 -2.3956 -5.4176 -4.7969 -8.9115 -8.9307 7.5331 7.5438 6.0731 -9.6583 -8.1275 -8.1085 2.6765 -0.4615 -3.5379 4.2411 -1.5592 0.6808 0.9417 3.2954 0.549 -0.2176 1.8702 0.6647 2.2458 3.2445 1.7091 -0.7614 -0.7652 0.3544 -1.8823 -1.8861 -2.4446 1.4515 -0.9365 -0.0319 1.2586 -1.1294 -0.2322 -1.8861 -4.0623 -3.3893 2.5954 -0.3304 -0.3355 4.2269 -0.304 -2.313 -2.2719 2.4777 -1.8007 2.127 -2.1516 -1.5208 -1.41 -3.3408 -4.9285 -4.4237 -3.675 -3.7702 -3.8793 -0.3082 0.03 -0.2355 0.2522 -0.0473 0.0975 -0.0738 0.0514 0.0097 -0.1161 0.0625 -0.0094 -0.0838 0.1371 0.0707 -1.3423 1.071 0.0165 -1.3824 1.031 -0.1957 0.0951 -0.0565 0.0272 0.1004 -0.0512 0.0317 -0.0525 1.0147 -0.1443 0.1275 -2.2709 2.0301 0.065 -0.0515 -2.3409 1.9897 0.1543 -0.1183 0.162 -0.11 0.8709 -0.9136 1.5551 0.7951 1.6205 -0.1506 -1.0542 0.7012 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00566A4100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 123.0474 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.897 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11671770572953673927 10066227 49 18410291450378758191 10411042 1 18338516323285804392 10622 236 17843662581957597999 10673678 19 17534921971952634012 11672396 167 18412256234650061295 11828532 37 18188220882728575147 11963148 33 18195805391319881102 12107183 9 18126012567965652249 12166972 35 18187370912947691213 12592606 108 18411698769010745375 13073987 5 18343022202971675233 13248334 5 18265897046015324256 13533116 47 18412544348817666193 1361 4 18338516469019592151 13782708 43 18260829306854029391 13974486 7 18336253545257390050 13989917 61 18412546539119644423 14068700 675 18265054635750856048 14118638 360 18342464776077112721 14347332 77 18411418397872421253 14347424 109 18272931613612945344 14919807 6 17749937870886766551 15152005 304 18339654321256969518 15183329 4 18342465841703268449 1577012 14 18130798867131031385 16990366 60 18336260163600578130 19301679 30 18272371932013474488 1979834 28 17131837534443226966 19841028 212 18412546526714180107 20028762 73 18271808986423975790 20165401 70 18341891930983297735 2026 5 18411697682833166071 20771845 140 16486981721664155527 20982279 24 17895209831195609371 21130935 74 18341895221143744851 21279426 13 18261948553535465957 23522609 53 18048914885319007709 23523787 8 15285651958644692778 23559900 14 18339357574129869681 23569943 247 18263082133144521155 255183 451 18339368466361669724 3004659 81 18187086118398564550 3103668 31 17971469598964885645 406291 66 18411980252540844115 4073 2 17971475354124979553 465052 167 18343022156011105254 5104073 3 18131917039637425793 5718773 13 18410291393916234415 6695519 79 17259648339042094625 70251023 43 18335702681588618680 7970288 3 18266176133100546466 9831232 110 18341616958317840351 9962374 69 18412256272565937734 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 576.95 23.92 4.73 0.86 40.96 0.34 -0.07 26.42 -0.06 -7.24 0.49 -1.29 0.42 -1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1230.09 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 321.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 3 2 6 5 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 40 1 -0.38 10 0.12 11 0.03 12 0.62 13 0.5 14 0.62 15 -0.05 16 -0.15 17 -0.15 18 0.1 19 -0.15 2 -0.57 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 0.63 28 0.28 29 0.28 3 -0.36 31 0.15 32 0.15 33 0.15 34 0.37 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.43 6 -0.57 7 -0.24 8 -0.49 9 -0.6 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 1 acceptor 1 11 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 8 donor 1 9 cation 1 9 donor 6 10 16 17 19 20 21 rings 6 18 22 23 24 25 26 rings 6 7 8 11 12 13 14 rings 30 0 0 0 1 1 0 0 1 14