6391124 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 16 9 8 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 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 2 3 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 25 26 26 26 27 27 28 28 30 30 31 32 32 33 33 34 34 35 35 12 13 36 14 25 11 19 26 29 10 11 12 12 20 29 30 56 14 37 38 13 15 39 40 16 41 17 18 21 42 22 43 21 22 23 24 44 45 27 46 28 47 50 51 52 29 48 49 31 53 31 54 32 33 55 34 57 35 58 36 59 36 60 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 13 1 11 15 41 16 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 4.6642 -12.0004 5.4775 1.6427 -3.3978 -5.9151 3.948 6.2709 -6.5441 4.0145 2.7492 5.0668 3.0019 4.2369 2.0468 0.6194 -0.2677 0.1565 -2.0805 7.2358 -1.6176 -1.1934 7.9226 7.506 5.734 -4.2493 8.8796 8.463 -5.663 -7.9368 9.1497 -8.6768 -8.5696 -10.0495 -9.9422 -10.6822 4.8334 3.0759 4.2541 3.4265 2.2904 0.0799 0.8361 -2.2499 -1.5483 7.7212 6.9782 -4.2663 -3.9493 6.6961 5.7904 4.9579 9.4146 8.6737 9.8949 -6.1595 -8.1962 -8.0645 -10.6261 -10.4365 1.1796 -0.4214 -3.3046 -1.0766 0.0989 -0.5602 -1.0508 -0.5304 0.5198 -2.3232 -0.5577 -0.2752 0.749 -3.4797 1.4742 1.1135 1.5303 0.3557 0.4315 0.4372 1.1893 0.0148 0.3497 1.4844 -4.3684 0.5577 1.3093 2.444 0.0974 0.2797 2.3565 0.7817 -0.4596 0.5447 -0.6967 -0.1945 -2.2802 -2.4742 -4.4206 -3.5245 2.4264 2.1211 0.0236 1.5452 -0.5758 -0.464 1.5604 1.6541 0.1231 -4.1822 -5.3222 -4.4116 1.2409 3.2593 3.1037 1.0655 1.3593 -0.8806 0.9356 -1.272 0.2373 -0.7817 0.0925 -0.3878 1.2537 1.4919 -0.8327 -1.0128 -0.5005 -1.5369 -0.3256 -0.6347 0.334 -0.5795 0.918 1.006 0.0134 2.0816 1.1725 -0.68 0.0966 2.1649 0.5309 -1.5609 0.9991 0.2049 0.861 -1.2309 0.4867 -0.5724 -0.0199 -1.643 0.427 -1.7141 0.3559 -0.7146 -2.2635 -2.0811 -1.1412 0.1578 1.3852 -0.8308 2.8627 -0.7095 3.0052 1.223 -2.508 0.1697 -0.7566 1.4838 0.4657 1.7692 1.8037 -1.9169 0.2371 -1.2688 -2.4284 1.2848 -2.5472 1.1334 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0061855400000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.1126 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.684 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 17775567546527704985 10162869 55 18201721781710659904 11443803 9 16298102099295958385 12089408 11 17418101987983345433 12120059 9 17749392567799345819 12522641 24 16415190218003684440 12522641 33 18333452054079563098 12728208 25 16917076555214079999 12838862 33 18342452669112100144 13383668 1 18041272168232431114 13617811 41 18343585153705870672 14118638 360 18343306929132776936 14344974 52 17603867854005228121 14400156 260 17846487154842008086 14400156 350 17531823458596993924 15065858 18 18113899364652880447 15510794 2 18114183047427469419 15840311 113 14129061439686387356 16728433 110 17346313834877920017 1818759 1 15482673489964627469 20105231 36 14117528631915735444 2026 5 18128816336118730119 20771845 171 18260555511880139686 20812841 46 7997974561842158332 21591340 7 14418135149282249801 21779490 16 18042674006365921074 232437 2 14764351552664566797 3092352 35 13840264810846752345 45377200 153 15195279871994056909 4874694 18 18260550034916532274 5028188 123 18259981597128367621 5381727 24 12757153498595113433 57303763 39 13254501124097625892 9962374 69 15841262727426652753 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 699.02 40.42 2.79 1.6 88.04 4.01 0.19 -6.51 -15.38 -10.16 -0.14 0.63 -0.07 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1497.81 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 390.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 3 50 93 63 52 67 77 89 54 68 91 82 34 30 61 14 21 65 41 37 45 15 10 66 88 40 56 49 70 29 1 24 25 84 38 16 53 64 92 57 76 6 69 86 47 18 13 81 33 43 28 62 11 9 8 87 36 83 79 51 48 31 42 55 35 4 19 17 90 72 75 73 12 27 59 22 60 85 26 2 32 71 58 20 80 44 74 39 23 5 7 78 46 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.24 10 0.3 11 0.62 12 0.65 13 0.12 14 0.28 15 -0.18 16 0.03 17 -0.15 18 -0.15 19 0.08 2 -0.19 20 0.18 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 0.34 27 -0.15 28 -0.15 29 0.57 3 -0.56 30 0.12 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.19 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.36 53 0.15 54 0.15 55 0.15 56 0.37 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 7 -0.42 8 -0.63 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 5 1 7 11 12 13 rings 6 16 17 18 19 21 22 rings 6 20 23 24 27 28 31 rings 6 30 32 33 34 35 36 rings 36 0 0 0 1 1 0 0 1 2