54061137 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 16 8 8 8 7 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 2 2 3 3 4 5 5 6 6 7 8 8 8 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 21 23 23 23 24 24 24 6 9 11 21 22 23 22 7 9 7 15 16 10 12 14 13 11 25 17 13 26 27 18 28 19 29 20 30 18 31 32 20 33 34 22 35 36 24 37 38 39 40 41 1 1 1 1 1 1 2 1 2 1 2 2 2 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 12 8 26 13 9 27 3 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 4.8221 -3.783 -7.1123 -5.5137 3.7583 5.8888 5.1336 -0.3577 3.4844 -1.4439 -2.7229 0.9937 2.1883 -0.5506 7.2928 5.8099 -2.9158 -1.8296 7.9373 7.2074 -5.0541 -5.8869 -8.0216 -9.3244 -1.306 1.0243 2.1393 0.2626 7.8691 5.2497 -3.8904 -1.9797 9.0235 7.726 -5.5592 -4.9601 -7.5883 -8.2037 -10.0445 -9.1558 -9.761 1.5893 0.0146 -0.6225 -2.0301 -0.7602 0.2349 -0.9418 0.9857 0.5235 0.2127 0.7684 0.399 1.0864 2.3145 0.2149 -2.1808 2.0972 2.8702 -1.0245 -2.208 0.3289 -0.9247 -1.722 -1.2257 -0.8243 -0.6893 2.1726 2.9467 1.1349 -3.1115 2.5749 3.9053 -1.0623 -3.1628 1.0632 0.6852 -2.4887 -2.1487 -2.0425 -0.7795 -0.4451 -0.0343 0.8585 -0.2817 0.6076 -0.0528 -0.0574 -0.0652 0.0149 -0.0362 0.4255 0.4578 -0.0194 -0.0203 -0.3633 -0.0678 -0.0842 0.0796 -0.3312 -0.0866 -0.0947 0.2915 0.2392 -0.3947 -0.9848 0.7237 -0.0294 0.0183 -0.707 -0.0615 -0.0907 0.1151 -0.6243 -0.0949 -0.1093 0.9274 -0.7418 -1.0465 0.598 -1.0853 -1.9705 -0.3531 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0338E85100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.8248 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.526 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11600009856051173583 10299344 5 18272655644630885506 10391435 84 18189049952965241323 10411042 1 18411138061220643785 10595046 47 18261679178087905896 106641 1 17418089940890132976 11408170 108 17846225432367579943 11524674 6 16702301256489128783 11672396 167 18190454970766979682 12592606 108 18339920515693848927 12760667 363 18335708234612047713 13248334 5 17979071910217205953 13631057 29 18409448050901058569 13668630 136 18113619006214835539 13673619 4 18202283606197994721 13685833 64 18412547592081970256 13740195 50 10231745709590163549 13862211 1 18411704300880805473 13885169 127 18410855426544364161 14178184 131 18058168509118942031 14216079 64 18410573993746673479 14251764 18 18273219698860341674 14556957 393 15936987231694791366 14931854 50 17603579721385993603 15183329 4 14056717946090412789 15188451 53 18334857208190516004 15198563 99 17313095316401571477 15690457 1 18201998845898148519 16126227 98 9151172061126171037 1768 124 18131635560734993294 17844677 252 18337118865571850048 18603816 31 17632286931196360271 2026 5 18341049614476140535 20281389 69 10952057740401182963 21130935 74 18200313192121287402 21197605 99 18343022169202767702 21267235 1 18409733958320863680 21307412 95 17894635889987723731 21585482 111 9438866971021830875 21623969 137 17846221012687430822 22224240 67 11743844668926086901 232437 2 18413389857166168463 23389318 12 18260555549933692956 23522609 53 18124350222106348752 23559900 14 18187649162288132184 3004659 81 17822008739534715561 3627633 1 18337110060277632877 3633792 109 17094962151629857925 3711267 37 7925638847287292039 439807 62 18410856568234998920 5470011 282 17458634453022232558 5718773 13 18410856546828961602 5758199 1 9799697004627200317 59682541 35 17418089944557787850 5969126 39 18410288104272200365 6081469 158 17894345579503454415 6138700 20 18407760348641100787 9953998 17 12607403313436857253 9996256 80 18410295774977646104 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 475.17 27.44 2.55 0.73 20.36 0.42 0.02 -22.43 3.87 0.45 0.24 0.61 -0.04 -0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1006.126 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 267.1 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 2 38 44 94 53 17 41 121 124 82 84 100 22 57 75 25 42 37 62 60 26 64 74 61 21 31 30 48 27 119 11 83 36 91 29 68 66 87 8 59 118 76 54 67 93 88 117 19 55 99 81 86 6 95 40 32 52 77 98 105 96 108 72 33 65 80 111 90 79 63 58 23 18 120 50 97 116 122 85 78 10 102 71 115 101 28 12 46 20 106 110 112 92 107 69 34 49 51 114 14 1 73 39 35 43 7 103 9 4 5 45 109 13 113 104 15 70 3 24 16 123 47 89 56 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.08 10 -0.15 11 0.08 12 -0.18 13 -0.11 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.34 22 0.66 23 0.28 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.43 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.57 5 -0.57 6 0.04 7 0.23 8 0.03 9 0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 4 acceptor 1 5 acceptor 5 1 5 6 7 9 rings 6 6 7 15 16 19 20 rings 6 8 10 11 14 17 18 rings 24 0 0 0 1 0 1 0 1 1