54644181 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 8 8 8 7 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 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 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 19 19 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 30 30 31 31 32 33 33 33 11 13 16 48 18 23 33 10 18 45 8 17 19 18 21 50 9 20 12 13 34 14 15 35 14 36 37 16 38 39 40 17 41 42 43 44 46 47 20 49 22 23 24 25 26 27 28 51 30 52 31 53 29 54 29 55 56 32 57 32 58 59 60 61 62 1 1 1 1 2 1 1 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 2 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 10 5 12 13 34 1 1 11 1 14 15 35 1 1 13 1 16 10 38 2 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 -0.4514 -0.9874 3.717 6.3552 2.2978 -3.6631 4.5589 -4.3219 -5.3702 1.063 -0.9133 0.7036 -0.0953 0.1915 -1.34 0.2282 -2.4124 3.5562 -4.2693 -5.3524 5.9582 -6.3196 6.8293 6.4645 -5.9496 -7.634 8.2069 7.8421 8.7133 -6.894 -8.5784 -8.2084 6.0751 1.2316 -1.7717 1.5622 -0.0833 -0.9773 -0.1742 1.0307 -1.7 -0.4795 0.7655 0.8152 2.2498 -2.0898 -2.7363 -0.758 -3.8885 4.2557 5.8604 -4.9314 -7.9458 8.8918 8.2379 9.7859 -6.6057 -9.6022 -8.9437 5.6667 5.3357 6.9934 0.5982 -1.8464 -1.5581 1.3194 -0.2769 1.9524 -0.0972 2.4749 1.6938 -0.7493 1.3571 0.1024 -0.7434 1.4812 2.7266 -1.4988 2.6083 -0.7265 0.8251 0.6786 -0.2743 -0.3691 0.4369 -1.1726 -1.6275 -0.1348 0.2499 -1.3597 -0.6484 -2.6516 -1.1588 -2.4173 0.8061 -1.7798 0.8398 0.213 -0.4074 -1.2081 2.022 2.057 3.3425 3.2446 -2.4277 -0.8868 0.4666 2.0163 3.5952 -2.3284 0.2631 0.5735 -1.7611 -1.8468 0.8391 0.801 -2.0589 -0.7939 -3.6323 -0.9765 -3.2147 1.6181 0.0005 0.4435 -0.4303 -1.9991 1.6465 -1.631 0.3474 -0.3742 0.0131 0.6729 0.909 0.9349 0.6916 2.1552 -0.077 1.7418 0.1818 -1.3613 -0.9008 0.7563 -0.8365 -0.0067 0.1184 -0.0787 -0.7066 1.0577 -0.5533 0.325 -0.5924 1.1719 0.3469 -0.6243 0.2541 -0.2207 -2.9316 1.2713 1.1382 2.8279 2.7258 0.3855 2.6219 1.3314 1.0143 -0.2599 -1.1461 -2.0538 -0.3425 -1.7631 -1.2486 -2.8118 -1.6782 -0.6884 1.7327 -0.8652 0.6949 -1.2312 1.9029 0.436 -0.9913 0.5678 -0.2755 -3.5394 -2.8827 -3.4043 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0341CDD500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.6441 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.877 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18131350829808568618 10162869 55 17530964696828428970 10299344 5 18335137596424573099 10591671 39 18343304743347428564 10674148 151 11239993443980356454 11497681 19 18187078412900668658 11828532 37 18131350826531680280 12144603 126 18113617842864416761 1361 4 18339921498313243738 13673619 4 17988918985835722169 13690498 29 18113606877802432189 13914758 101 9079114475098045880 14429380 56 16732704969764391508 1454969 45 18334294275548715695 14767858 380 17967816058904983761 14856354 85 18060419097629750397 15461852 350 18410297982891477516 16992752 21 18410577284530937949 16992787 43 15123795080727939694 18335252 98 18202565056006112454 18608769 82 18059852874399449414 20105231 36 16487256565036962796 21150785 3 18187082862301800883 21344244 246 18041845154638589589 21781051 124 17989210335068872630 21796203 349 18193585426679045889 23569917 315 18269276769129678778 23729398 52 18045229482069005669 2747138 104 17632572747240002665 3178227 256 17060617810793460490 3525247 94 18336539419081659770 4149490 64 17917710146841177734 4325135 7 18187645782396341565 4461854 278 18059582442665424263 5381727 24 18334571327516610266 54039377 194 18334015034625353827 58260988 521 17846780719581886639 6009941 240 11599716298788530213 999808 66 16773795892120785009 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 630.74 28.75 2.56 1.7 8.13 0.68 -0.53 -13.01 -2.94 -4.67 -0.21 2.75 0.12 -2.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1340.874 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 349 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 54 113 114 76 39 108 85 9 99 23 31 43 104 82 96 101 115 29 102 91 37 80 98 69 109 56 48 107 30 40 17 62 103 38 45 97 60 47 72 65 94 61 41 93 78 57 75 90 100 71 87 10 18 8 92 21 42 83 58 67 32 106 16 111 52 14 55 112 36 86 59 84 73 20 105 66 77 89 46 68 33 53 50 79 25 13 44 95 88 49 64 11 15 2 35 6 34 19 28 12 24 27 63 26 3 4 81 51 22 5 70 7 110 74 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 43 1 -0.56 10 0.3 11 0.28 13 0.28 16 0.28 17 0.26 18 0.69 19 -0.3 2 -0.68 20 0.17 21 0.12 22 0.05 23 0.08 24 -0.15 25 -0.15 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 0.28 4 -0.36 45 0.37 48 0.4 49 0.15 5 -0.73 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.31 7 -0.55 8 -0.42 9 -0.23 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 6 8 9 19 20 rings 6 1 10 11 12 13 14 rings 6 21 23 24 27 28 29 rings 6 22 25 26 30 31 32 rings 33 3 3 0 0 0 0 0 1 3