20176408 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 16 16 8 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 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 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 17 18 19 19 20 20 21 21 22 22 23 24 25 25 25 28 28 28 29 29 29 30 30 30 31 31 31 16 18 24 17 23 26 28 27 29 26 27 11 12 15 13 14 16 16 18 42 13 32 33 14 34 35 36 37 38 39 17 40 41 19 20 22 43 21 26 24 25 23 44 45 27 46 47 48 30 49 50 31 51 52 53 54 55 56 57 58 2 1 1 1 1 1 1 1 1 2 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 0.3893 1.6392 -5.3967 2.5371 1.3818 4.4351 3.4611 -3.2891 -0.6535 1.5973 -2.4097 -3.015 -0.9393 -1.557 -4.6936 0.4521 -4.9555 2.0853 -4.8359 2.8681 3.121 -5.2365 -5.5679 2.5118 3.9443 3.3643 2.5217 2.9703 1.3252 1.9374 0.0073 -2.6016 -2.5618 -3.6573 -3.2352 -0.7515 -0.3214 -1.3666 -1.3724 -4.9601 -5.3424 2.192 -4.5052 -5.2784 -5.9233 3.6648 3.8173 5.0044 3.0827 3.9334 2.1555 1.4065 2.2374 0.9641 1.7999 -0.8323 -0.0956 -0.0698 -2.7803 0.9761 -0.8886 -2.8255 3.7557 -1.784 3.8186 -0.284 -1.0393 -1.6447 -0.9767 -0.7321 -0.7188 -0.4699 -0.5062 -1.7359 0.0206 -0.5659 1.2597 -0.5418 0.7954 1.1173 -0.2078 1.7202 1.1504 -1.7312 3.1459 -4.0421 5.1858 -5.1193 5.6486 -2.0583 -0.6373 -0.1898 -1.8024 0.3439 -1.3123 -0.8026 0.6127 -1.5693 0.0351 -2.4696 2.161 1.8843 -0.7928 2.1204 0.4248 1.1864 -3.8817 -4.3437 5.603 5.5147 -6.0653 -4.8223 -5.275 5.222 5.3091 6.7391 -3.4645 -1.2225 1.5784 0.9613 -0.3623 1.7155 0.6015 -1.0289 -1.7923 -1.406 -0.0727 -2.4041 -0.4012 -2.7814 -0.6872 -2.1521 0.6869 -0.6637 1.2301 0.4466 0.8685 2.5799 2.7421 0.0492 2.0521 1.0932 0.131 1.5803 -0.3105 1.3267 -0.894 -0.0926 0.9574 -3.1082 -2.5121 -0.2267 0.2801 -3.8042 -2.7818 -0.7489 -1.387 -1.3909 0.7344 3.3397 3.5778 2.4743 2.8619 1.7814 2.6581 1.1541 -0.8904 0.7313 1.7857 1.731 0.2515 -0.3353 -1.93 -0.87 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0133DE1800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.4537 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18336834096307283608 11049842 53 17131563815824018678 11421498 54 18116733832693841350 12128747 34 17606382273414149311 12422481 6 17772466785823208259 12633257 1 18188202216715407587 13583140 156 18260817220589562783 13636023 51 16443884142503633550 13965767 371 17917699180934271026 14950920 106 18408611357650505507 20739085 24 18272658926033606420 21033650 10 16270804631059616580 21796203 349 18261659412526805578 23558518 356 17546991384257174582 245318 6 17774462563211697145 312425 83 10807943618052535227 38570 142 18050860106652067876 4409770 3 16038907299523866023 513202 73 17909821047410773774 5223283 242 10806287740882835315 86090 222 17313110705106122307 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 601.37 10.4 6.43 3.08 16.37 6.62 1.08 -0.57 -9.88 -8.4 -0.09 2.05 -2.44 -2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1241.458 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 348.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 20 44 116 127 19 105 4 75 104 102 33 100 49 47 114 14 122 34 59 36 132 22 37 118 64 67 61 83 123 89 43 129 38 111 60 68 32 128 101 92 26 78 86 93 120 17 25 29 119 117 70 55 79 10 124 40 126 131 81 52 13 98 94 82 108 41 62 88 21 133 66 115 6 65 23 12 54 35 57 77 110 112 58 109 106 45 103 16 85 63 95 121 76 11 5 46 31 96 56 18 74 134 113 80 28 53 135 7 9 72 51 8 91 130 39 30 125 71 15 2 107 3 87 69 42 90 97 24 48 50 84 99 27 73 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.38 10 -0.49 11 0.27 12 0.27 13 0.3 14 0.3 15 0.45 16 0.5 17 -0.04 18 0.1 19 -0.15 2 -0.08 20 -0.09 21 -0.18 22 -0.15 23 -0.01 24 -0.05 25 0.18 26 0.81 27 0.81 28 0.28 29 0.28 3 -0.28 4 -0.43 42 0.37 43 0.15 44 0.15 45 0.15 5 -0.43 6 -0.57 7 -0.57 8 -0.81 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 10 donor 1 3 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 5 2 18 20 21 24 rings 5 3 17 19 22 23 rings 6 8 9 11 12 13 14 rings 31 0 0 0 0 0 0 0 1 5