228563 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 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 1 2 2 3 3 4 5 5 6 7 7 8 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 18 19 19 19 20 20 20 21 21 21 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 31 31 31 32 32 32 33 34 34 36 36 36 37 38 39 39 39 40 40 40 10 11 14 25 17 30 22 33 37 30 35 38 37 38 16 19 20 12 13 14 18 17 21 15 17 22 18 41 42 43 44 45 46 47 48 24 49 50 23 25 26 27 51 52 28 29 31 32 33 53 34 54 36 55 56 57 58 59 60 35 35 61 62 63 64 39 40 65 66 67 68 69 70 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 -5.1472 -0.466 -1.9258 0.5838 5.4824 -1.8984 6.7773 5.0038 7.1948 -5.558 -3.8147 -2.7938 -3.508 -1.4553 -1.1558 -4.4441 -2.1808 -3.1525 -6.4476 -6.3914 -4.6085 0.2534 1.2811 -5.0164 0.8407 2.7041 -5.4844 3.4242 3.3574 -1.8006 -5.6656 -5.8743 4.7919 4.7251 5.4423 -1.5224 5.523 7.5896 6.3023 9.0347 -4.7119 -2.383 -6.8723 -7.2731 -5.8806 -5.7839 -7.2163 -6.813 -4.2993 -5.4919 -4.9381 1.493 2.9254 2.8127 -6.6419 -4.893 -5.6419 -5.7105 -6.9341 -5.2794 5.2251 -0.5317 -1.5496 -2.29 7.3258 6.3337 5.8149 9.6583 9.2255 9.2888 1.4248 2.5408 -1.7489 -1.1209 -0.6 -2.5737 0.0331 -2.7279 2.1841 2.7034 1.1478 2.0419 -0.1184 1.6484 0.3806 3.6556 -0.5051 3.3532 3.3428 2.4088 -1.0685 -0.0199 0.9919 -1.9506 2.1668 0.743 -3.2126 0.1841 1.0616 -2.7431 -3.9088 -4.0387 -0.0556 0.8222 0.2636 -4.068 -2.0035 1.1102 -2.5035 0.7591 4.6335 4.0668 4.2963 2.6745 3.5215 1.9093 1.7247 3.3204 -1.6537 -0.516 -1.4967 2.9789 -0.0681 1.4963 -4.4063 -4.6733 -3.2444 -3.4955 -4.3082 -4.9569 1.0721 -4.0519 -4.8544 -4.2842 -2.1237 -3.5966 -2.1863 1.6014 0.5557 -0.1097 0.0262 0.4019 -1.2802 -1.0423 1.566 0.9103 -0.8098 0.7159 0.0139 0.5512 -0.1022 0.2378 -0.6097 0.0615 -0.4456 0.9069 -0.7818 0.7629 -0.5213 1.8039 -0.9702 -0.6206 -0.2587 0.1812 0.2124 -0.398 0.134 0.6596 -1.5903 -0.2978 -1.1888 1.3269 0.5256 -1.7242 -0.6662 -0.9438 1.5546 -0.4205 2.7347 -0.6157 1.3 1.0313 -0.1885 -0.7931 -1.4429 2.5683 1.572 2.2414 -1.8428 -1.3138 1.1693 0.5103 1.5932 -2.4252 -1.2168 -1.3188 -2.0551 2.2634 1.277 1.3647 -2.6561 -1.4041 -0.1843 -1.6909 2.6882 2.7122 3.6598 -0.3029 -1.6722 -0.0036 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00037CD300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 131.3067 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.957 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18338804420480145753 10319926 262 18202271503148628344 10411042 1 18054226807462088215 11007060 377 18338238270675388184 12107183 9 18191862323858412362 12236239 1 18260266309260841968 12788726 201 18264776630770454643 13782708 43 17489300936111922886 14118638 360 18259981609117139530 14394314 77 18408605846854627396 14400156 188 17685226363011536811 14856354 85 18413390930343607373 14866123 147 18410854344365261923 15001296 14 18261949636093831058 15131766 46 17314816158977779789 15361156 5 17775562052642430716 15439362 3 17979923714016177349 15484559 13 15224224211058861396 1577012 14 18334292046444897228 15927050 60 18270405967481058783 17686467 74 18338231699940394996 18608769 82 18272376407685544389 19301679 30 18338807805368360623 19841028 212 17822280293649254242 21033648 29 16916774172610449944 21133410 171 17333876240817664206 21792961 116 16845301497853537284 23522609 53 18042990742796693724 23559900 14 17917708015856923184 3383291 50 18266178511832264778 4073 2 18343027657458016550 5104073 3 18272086127963100153 7226269 152 17988647358892142209 9896288 288 18342463630016819595 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 770.36 21.56 5.18 1.52 31.94 2.94 -0.57 -1.08 -3.26 -11.47 -1.16 1.38 0.75 -3.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1674.844 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 416.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 28 57 52 55 41 24 62 56 44 20 16 47 43 49 59 40 58 30 32 51 42 9 39 46 34 60 53 26 38 8 33 35 15 45 18 48 21 11 36 54 50 25 10 17 13 31 19 7 37 27 14 22 29 2 4 23 6 61 12 3 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 45 1 -0.36 10 0.42 11 0.08 12 0.03 13 -0.14 14 0.08 15 0.09 16 -0.29 17 0.08 18 -0.18 2 -0.16 21 0.28 22 0.47 23 -0.01 24 -0.29 25 -0.07 26 0.03 27 -0.28 28 -0.15 29 -0.15 3 -0.23 30 0.66 31 0.14 32 0.14 33 0.08 34 -0.15 35 0.08 36 0.06 37 0.66 38 0.66 39 0.06 4 -0.57 40 0.06 41 0.15 42 0.15 5 -0.23 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.57 61 0.15 7 -0.23 8 -0.57 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 6 acceptor 1 8 acceptor 1 9 acceptor 3 10 19 20 hydrophobe 3 27 31 32 hydrophobe 6 1 10 11 12 16 18 rings 6 11 12 13 14 15 17 rings 6 2 14 15 22 23 25 rings 6 26 28 29 33 34 35 rings 40 0 0 0 0 0 0 0 1 1