54737223 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 16 9 9 9 8 8 7 7 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 2 3 4 5 5 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 15 16 16 17 17 19 19 19 20 22 23 24 25 18 22 21 21 21 23 40 24 14 18 20 24 38 10 11 15 26 12 27 28 13 29 30 14 16 14 31 32 19 33 34 17 21 18 20 35 36 37 22 23 25 25 39 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 9 10 11 15 26 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 2.0031 0.7077 -1.1686 -1.1846 5.0298 4.4156 -0.6523 2.5394 -4.3208 -3.0709 -4.2793 -1.7929 -3.066 -1.7765 -5.5901 -0.5662 0.6298 0.4997 -5.6529 2.0095 -0.5557 2.865 4.2763 3.909 4.7919 -4.3186 -3.0232 -3.1686 -4.2327 -5.1911 -2.9668 -3.227 -5.6527 -6.4669 -4.9161 -6.6392 -5.4972 1.983 5.8629 5.968 -2.563 2.3754 2.3694 2.4512 -2.1065 2.6159 -2.4544 1.2749 -0.3237 0.4884 -1.6833 -0.3047 -2.483 -1.7012 0.443 0.369 -0.3741 -1.7564 1.7794 -0.0095 1.8677 -1.0919 -0.9591 1.4955 0.281 -0.5014 1.3353 0.8747 -1.5406 -2.2551 -3.3813 -2.8166 0.6034 -0.1512 2.488 2.2319 1.667 2.1032 0.4525 -1.8492 0.0727 -0.1063 -1.2051 0.9621 0.1092 -0.0213 0.0227 -0.0158 0.2503 -0.1187 -0.4528 -0.0361 0.0156 -0.0195 -0.1139 -0.0397 -0.0028 0.027 0.6 0.0086 -0.0964 0.0492 0.0678 -0.0006 0.0437 1.3353 0.5695 -1.1413 -1.5405 -0.2436 -0.6052 1.0483 -1.1969 0.1706 0.2101 0.4517 1.6778 -0.0274 0.0559 0.1172 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0343394700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.8782 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.841 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17761775061751755130 10906281 52 18337409182909848462 10967382 1 18338234985299641310 1100329 8 18410576188738797003 11112241 14 16770400763265098648 11578080 2 17273395373967539906 12236239 1 17988923358317682991 12403259 226 18336259025781949196 12788726 201 17775297027432298681 13132413 78 18339926025619340381 13140716 1 18409168822176614243 13583140 156 14836394827049402127 14787075 74 18336824302948404723 14790565 3 18411423873781520393 15042514 8 17472411055005132850 15196674 1 18410855498930833359 15219462 58 16009031618661466384 1601671 61 18411418418988100329 1813 80 17095520720800981637 19141452 34 18412545418601873055 19591789 44 18410571790623837342 20642791 178 17971202653545324261 20715895 44 18264483997384235141 21267235 1 18410301301999727811 21279426 13 18411136909551392351 21304253 335 18335707177659702909 21421861 104 18041832896743443594 21792934 111 18339068316265879721 23402539 116 18342733005585347871 23559900 14 18413103957755834538 3004659 81 18334294271396251102 335352 9 18411136896519057286 338550 245 18334019367139677237 34797466 226 16414921971040876249 34934 24 18410853270080280999 350125 39 18410012118257834116 3680242 22 18334853866542540378 4073 2 18113904917692621570 5104073 3 18335980951696878562 59755656 215 18268717117035290854 9709674 26 18340210700273580510 9981440 41 17039786734277445129 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 474.82 10.97 3.17 0.69 2.87 0.26 0.02 1.58 -0.61 -0.51 0 0.23 0.14 -0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1048.809 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 258.3 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 10 0.14 12 -0.14 13 0.14 14 0.17 16 -0.14 18 0.3 2 -0.34 20 0.06 21 1.16 22 -0.01 23 0.12 24 0.62 25 -0.14 3 -0.34 38 0.37 39 0.15 4 -0.34 40 0.45 5 -0.53 6 -0.57 7 -0.57 8 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 19 hydrophobe 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 5 1 17 18 20 22 rings 6 7 12 14 16 17 18 rings 6 8 20 22 23 24 25 rings 6 9 10 11 12 13 14 rings 25 1 0 1 0 0 0 0 1 44