54649888 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 35 16 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 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 1 1 1 2 2 2 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 22 22 23 24 24 26 26 26 27 27 27 28 28 28 29 29 30 30 31 31 32 33 33 34 32 3 6 19 24 66 25 9 11 13 25 52 21 23 10 14 35 12 21 12 36 37 22 15 16 38 24 39 40 18 41 42 17 43 44 20 45 46 20 47 48 26 27 28 49 50 29 23 51 25 53 54 55 57 63 60 61 62 56 58 59 30 31 32 64 33 65 34 34 67 68 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 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 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 3 6 19 -1 1 1 9 6 10 14 35 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 -2.0666 4.592 5.1303 2.3801 -2.5046 3.3533 -3.6449 -1.3064 2.4691 1.0824 2.5568 1.134 -4.978 2.7254 -5.9584 -5.4577 -5.7756 -6.2753 5.7505 -6.7613 -0.1464 -0.0195 -1.2122 2.1209 -2.4786 5.6433 5.3875 7.1665 -0.3179 -0.9902 0.1878 -1.1567 0.0211 -0.6509 2.6875 2.6986 2.7656 -4.927 2.1459 3.6966 -5.5575 -6.8934 -6.3639 -4.7075 -4.8505 -6.1922 -7.0443 -5.3878 -7.7356 -6.9132 0.0255 -3.5469 1.0355 2.5257 6.4098 7.9102 4.6827 7.2897 7.4214 6.2342 5.2427 4.5557 5.7976 -1.3833 0.7055 1.9794 0.4128 -0.7723 -5.0133 0.6574 -0.7336 -2.2864 3.5767 0.789 1.5707 0.2815 -0.3599 0.201 2.0317 1.5821 2.1263 -1.494 1.3186 2.2211 0.8522 -0.0489 1.5978 0.0723 -0.412 2.3352 1.6314 -1.1892 2.3411 3.0849 1.3703 1.0856 -1.8285 -2.5986 -2.4282 -3.9684 -3.7979 -4.5681 -0.69 2.6639 2.6081 3.1432 -2.3563 -1.9826 1.1837 1.8844 2.8393 2.7245 0.2739 0.9818 -0.5446 -0.6916 0.5762 -0.9269 3.4122 0.5616 -1.0803 -0.2985 3.6593 1.6657 3.5295 0.0369 1.1652 1.6968 0.3126 1.9632 3.2547 -2.1334 -1.8455 -2.0756 -4.2644 -5.634 -1.3138 -0.9273 -1.071 -2.7161 0.0862 0.1795 0.3167 0.4385 0.4995 0.4276 0.254 0.2851 0.2449 -0.4942 1.1021 -1.2074 -1.8089 0.4967 0.0965 -0.9443 0.5063 0.2176 0.296 -1.8515 0.2317 -0.2542 1.5671 -0.184 0.7168 -0.2323 1.8703 -0.028 2.0746 1.1254 1.5216 -0.6299 1.1589 0.6532 -0.1336 -0.4779 2.1139 1.2031 -1.2427 -1.8288 -1.9217 -2.8143 1.1004 0.5321 -0.9586 -1.3677 0.1118 0.3818 -1.827 -2.3341 0.2799 0.3748 0.0133 0.1106 -1.2475 2.1881 1.8208 1.9501 -1.3263 -1.1344 2.6284 -3.5767 2.9738 1.3001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0341E42000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 111.3771 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.902 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 102385 1 17760932139986135609 10319688 67 18268686442637202976 10906281 52 18341905133474810324 11007060 377 18343585174505090585 11135926 11 18335133147593003829 11136131 41 18042675126908728051 11421498 54 17559679443404060609 11488393 25 17842573846529484383 11991303 11 18115308998061490751 12440605 4 17614580549606994769 12597179 24 18343586243909456678 12788726 201 18191859235445072186 13692114 37 18129085883031301098 13911987 19 18334564742725363269 140371 6 17182210856157848441 14040221 310 17628909321258311844 14068700 686 18263643961916402869 14190465 44 18267293417540701984 14790565 3 18408885105448339249 14955137 171 17759232999521302890 15131766 46 15215017283024168652 15849732 13 17385724707719503236 15927050 60 18410571790682535522 16993438 75 18198620132460149598 18681886 176 18261386789045999665 19311894 1 18271236248952113727 20028762 73 18198898111243777487 20775438 99 18131063801503007038 21133410 62 18189032297631794919 21344244 181 18129956584640506894 21521721 280 18411708664357037033 22393880 68 18122065299973595621 23516275 137 16844474673156163567 23569917 315 18336546032176222042 249057 3 18260832601458377380 3178227 256 18334869329021106369 354706 35 18189594100802125991 4258327 124 17823998899122091868 5171179 24 17625818640542151649 59755656 520 18335413590980517356 6036956 94 16964924290710183804 6669772 16 18412264995618200734 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 676.94 14.88 5.67 1.63 1.33 7.55 -0.38 -14.48 -3.16 3.78 0.25 0.07 1.4 0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1418.272 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 389.2 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 30 42 40 32 22 11 36 8 26 25 12 18 21 19 38 2 17 31 28 6 13 7 16 33 20 24 27 41 5 3 29 10 35 34 23 9 37 39 4 15 14 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.11 10 -0.14 11 0.41 12 -0.14 13 0.3 19 0.19 2 0.37 21 0.31 22 -0.15 23 0.4 24 0.28 25 0.54 3 -0.5 30 -0.15 31 -0.15 32 0.11 33 -0.15 34 -0.15 4 -0.68 5 -0.57 51 0.15 52 0.37 6 -0.6 64 0.15 65 0.15 66 0.4 67 0.15 68 0.15 7 -0.73 8 -0.62 9 0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 donor 1 8 acceptor 4 19 26 27 28 hydrophobe 5 6 9 10 11 12 rings 6 13 15 16 17 18 20 rings 6 29 30 31 32 33 34 rings 6 8 10 12 21 22 23 rings 34 2 2 0 0 0 0 0 1 2