24810746 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 8 7 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 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 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 16 16 16 17 18 18 19 19 20 20 20 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 17 6 7 8 11 12 14 13 17 19 13 18 9 10 13 11 31 32 12 33 34 15 35 36 16 37 38 39 40 41 42 20 43 44 45 46 47 48 49 50 21 21 22 23 24 51 52 53 25 26 54 28 55 29 56 27 57 27 58 59 30 60 30 61 62 2 1 1 1 1 1 1 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 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 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 2.0203 -1.3571 -3.4382 0.8797 1.9639 -0.2808 -1.2523 -2.6737 -0.6292 -0.0102 -2.3134 -3.8313 0.9324 -4.5631 0.4787 -1.1448 1.954 3.0852 -0.2365 -4.1431 3.1212 4.1974 -0.2567 -1.3001 4.2501 5.3255 5.351 -1.3406 -2.3841 -2.4043 -0.2705 -1.4262 -2.8096 -2.8798 -1.0913 -1.4288 0.8464 0.3212 -1.814 -2.6567 -4.142 -4.6897 -5.0042 -5.3471 0.7591 1.3738 0.1356 -1.5142 -1.97 -0.7544 -3.509 -3.6163 -5.0322 4.1892 0.5763 -1.2729 4.2918 6.1826 6.2288 -1.3537 -3.2067 -3.2467 2.4576 -0.8933 -0.8247 0.8341 -1.233 -1.0326 -1.8906 -0.9623 -0.1707 -2.5204 -1.6555 -1.1836 -0.4502 -0.913 -0.0787 -3.2542 1.3406 -0.7967 1.7125 -0.5382 0.4428 -1.6412 2.5501 1.7266 0.8401 -1.2505 -0.0109 3.4018 2.5782 3.4159 -1.8727 -2.9109 -1.6873 0.0169 0.7871 -0.6694 -2.5798 -3.1127 -1.1476 -2.6332 -2.2368 -0.5813 -1.9176 -0.2153 -1.0629 0.4058 0.5169 -2.7443 -3.5194 -4.2165 -1.2994 0.4221 -0.4375 -2.6139 2.5672 1.1206 1.8042 -1.9141 0.2935 4.0579 2.5974 4.0814 1.1895 -0.347 1.3556 -0.0805 -0.5412 -1.3234 0.7184 -0.9972 -2.5555 -1.6342 1.8086 -0.0071 -0.6275 2.2819 -3.6004 -2.3395 0.6815 0.1713 -0.2995 3.693 0.8097 0.2679 -1.4147 0.6026 1.5361 0.9904 1.6249 -1.6278 0.3897 -0.7256 1.2064 0.3616 -1.7943 -1.4478 -2.397 -3.1191 -2.3215 -0.7719 2.6425 2.1723 -0.042 -0.3297 2.2872 1.9634 -3.986 -3.2001 -4.4534 -3.2311 -1.6753 -2.696 4.1583 3.7148 4.3253 -0.2183 -2.113 1.5035 2.0351 1.0592 2.1874 -2.4932 1.0985 -0.8895 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017A94FA00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 138.9016 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.707 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 18124046628089060059 11115154 58 13984662603412634415 11421498 54 16520795110000732117 11578080 2 17554081781871561949 12156800 1 17754488705393462463 12403814 3 18201988962967267386 12422481 6 18269292196065578897 12633257 1 17917435362293872936 12788726 201 17823156599767442408 13135754 10 17968378940022786504 13140716 1 18053647355669230902 13583140 156 18267857303463644906 13911987 19 17109567210165603428 13965767 371 17987257580732005459 14840074 17 18195255627010808744 15163728 17 14835587823921342075 15775530 1 17837792031541570663 16945 1 18131070488787496542 22121540 332 17340443374313678233 22182313 1 18129666271053195454 23419403 2 17097200869020508789 23559900 14 15793142695863913947 2748010 2 18129102208608214518 3052486 1 17899734252085308337 3380486 145 18200316516014186249 350125 39 18341880927408759056 35225 105 17827042205103706441 376196 1 17548109161806535900 484985 159 17096349662389913922 5104073 3 18266435661226223288 513202 73 18335702681193349858 6992083 37 18056475286390249743 7097593 13 17905050609405897363 9981440 41 17912340057891216259 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 591.59 8.16 3.56 3.01 7.7 2.32 -0.39 -2.86 8.16 -2.46 -1.45 -2.4 -1.16 1.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1276.394 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 323.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 7 8 3 9 6 1 5 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.57 11 0.27 12 0.27 13 0.45 14 0.27 17 0.54 18 0.18 19 0.12 2 -0.81 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 -0.15 4 -0.24 5 -0.63 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.33 60 0.15 61 0.15 62 0.15 7 0.27 8 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 15 hydrophobe 1 16 hydrophobe 1 2 cation 1 3 cation 6 18 21 22 25 26 27 rings 6 19 23 24 28 29 30 rings 6 2 3 7 8 11 12 rings 6 4 5 13 17 18 21 rings 30 0 0 0 0 0 0 0 1 1