7936336 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 8 8 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 2 2 3 4 4 5 5 5 7 7 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 17 17 17 18 18 19 21 21 22 22 23 24 25 25 25 6 7 9 20 20 6 8 6 9 10 8 12 13 11 15 26 16 27 18 28 19 29 20 21 22 16 30 31 23 24 25 19 32 33 23 34 24 35 36 37 38 39 40 1 1 1 1 2 2 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 2 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 2.2759 -0.3974 -0.8109 1.783 1.9619 1.9798 2.1346 1.8687 0.778 3.1493 0.7815 2.2506 1.714 -2.3964 3.1529 1.9689 -4.7433 2.0931 1.8282 -1.1335 -3.4974 -2.4296 -4.6839 -3.6162 -6.0119 4.0814 -0.1366 2.4572 1.5068 4.0773 1.9717 2.1789 1.7087 -3.4642 -1.5616 -5.5551 -3.6487 -6.108 -6.0368 -6.8847 -0.7298 1.6041 1.6822 -0.6032 1.566 0.1228 -2.2193 -1.949 2.2621 2.2666 3.6566 -3.5324 -3.0331 0.6389 3.6611 4.3561 -0.6911 -4.587 -4.3429 1.3562 0.8491 -0.2139 0.1767 -0.8863 -1.4104 1.7412 4.2052 -3.7306 -2.8537 4.2059 5.4419 -5.611 -5.1758 1.5246 -0.3934 0.3362 -1.5638 -1.5923 -2.372 -0.8229 -1.5629 -0.6056 1.6868 0.9657 -0.146 -0.11 -0.7059 0.6399 -0.3927 0.0695 -0.4239 -1.1896 1.531 0.2434 0.0383 -0.2084 -0.335 -0.2869 1.0562 0.5542 1.0478 -0.8406 0.7555 -1.1331 -0.6477 0.2647 -0.616 -2.2369 2.5821 0.2065 -0.2326 -0.6407 1.7436 1.8975 -1.4678 1.3854 -1.9824 -1.7235 -0.1255 -0.3432 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0079195000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.8842 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.52 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18268988872448197837 1100329 8 18193829565119773872 11069576 57 18200859760689692687 11370993 70 18047750687530852777 11421498 54 17988373666596379145 114674 6 18260835899096481747 11578080 2 17823414890395197748 11991303 11 17683246129177828500 12107183 9 18054521201579223137 12156800 1 13877601759407163975 12553582 1 18122628258031635183 12788726 201 17398691007569071546 13004483 165 17760929541345564592 13052359 8 17689997164684158528 13533116 47 18343581876639950891 13692114 37 17767677626847425830 13785724 45 18053959350952598383 138480 1 18338517426227236238 14251757 5 17114672813545712190 14844126 61 17181652871244624466 14863182 85 18335990873340422124 15664445 248 18412269406501621316 16728300 4 17390185379628850896 17138139 8 17195425839547178711 17974551 9 14328078261791986591 1813 80 18267305318382602827 19319366 153 18127123306837789143 19427546 62 17905045107848489109 20028762 73 18271523208332600582 20291156 8 18195248802212849395 20511986 3 17846209021139201365 20567600 347 18263080092353825730 20645477 70 18337104670245617853 20775438 99 17760040139898335069 20775530 9 18194965128297480627 21133410 32 16302378065472706706 21133410 52 18196907025147492766 21133410 58 18192970670904823703 21133410 62 17326583287654810983 21421861 104 18341057354323017489 2255824 54 18411140276626605484 23598288 3 17037852160842531308 238 59 18336557117348876811 38695281 34 18120646087780249217 4058900 60 18263372558347733981 4409770 3 17330277680623406648 463206 1 18117570534872640907 613672 6 17905020596322450743 7097593 13 18270405988438845809 86090 222 17242485847975840683 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 501.62 8.18 6.35 1.3 16.52 2.01 0.1 1.64 -0.97 -9.46 0.33 -0.03 0.7 -0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1106.51 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 270.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 49 14 42 25 7 11 36 33 60 16 43 4 59 20 45 50 46 38 9 15 44 18 41 57 5 54 32 40 22 19 13 58 35 24 23 8 39 53 28 21 26 48 31 29 12 34 56 55 51 2 30 47 3 17 10 52 37 6 61 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.08 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.09 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.23 20 0.63 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.14 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 0.05 6 0.33 7 0.04 8 0.23 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 acceptor 5 1 4 6 7 8 rings 6 14 17 21 22 23 24 rings 6 5 9 10 11 15 16 rings 6 7 8 12 13 18 19 rings 25 0 0 0 0 0 0 0 1 1