22179040 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 35 8 8 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 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 18 20 53 20 5 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 15 39 40 16 41 42 17 43 44 18 45 46 19 47 48 20 49 50 51 52 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 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 18 1 16 20 49 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 42 43 44 45 46 47 48 49 50 51 52 53 -9.1044 -7.3233 -8.0543 1.404 2.6727 0.0769 3.9596 -1.1497 5.1918 -2.4758 6.4813 -3.7404 7.7467 -5.0327 9.0694 -6.2972 10.2993 -7.6013 11.5844 -7.707 1.46 1.3949 2.7117 2.6074 0.0024 0.0808 3.9236 4.0334 -1.0732 -1.1565 5.1276 5.2165 -2.5573 -2.4438 6.5493 6.4432 -3.697 -3.7544 7.7829 7.6643 -5.0203 -5.0519 9.0571 9.1424 -6.2609 -6.2729 10.2421 10.3213 -7.7695 11.606 11.6852 12.4517 -7.3721 1.3388 -2.0591 -1.2904 0.5553 -0.1682 -0.0411 0.4357 0.7424 -0.3313 0.1478 0.2942 0.9218 -0.4536 0.2271 0.1136 1.005 -0.6356 0.2977 -0.0295 -1.0705 1.6004 0.58 -0.152 -1.2219 -1.0772 -0.0793 0.4178 1.4866 1.7778 0.782 -1.3764 -0.3349 -0.8763 0.0625 1.335 0.3211 1.9238 1.0572 -0.4701 -1.4997 0.0795 -0.7682 0.0886 1.1689 1.192 1.991 -1.6892 -0.6072 0.2369 -0.0708 1.0165 -0.5796 -2.9431 0.3057 -0.6218 1.3805 0.1018 -0.3598 -0.379 0.2054 0.093 -0.2822 -0.3939 0.2532 -0.0053 -0.1781 -0.4411 0.3464 -0.0542 -0.1666 -0.4079 0.3766 0.2272 -0.2287 1.1991 -1.4559 -0.0615 -0.0268 -1.4753 1.3013 -0.0994 -0.2607 1.189 0.0439 -1.3785 -0.0075 -1.4877 -0.0864 1.3493 -0.4488 1.0832 -1.2749 0.1432 -1.5278 0.017 1.443 0.0555 1.0278 -0.5357 0.1302 -1.2621 -1.487 1.4702 0.0696 -0.0014 -0.1993 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01526CE000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 6.0794 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.431 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12091667 2 17022621967158105053 14202775 3 18260833675137424570 14251764 18 18040429997220885627 14251764 46 15140962846699490848 14251920 1 18273494564658051741 14428016 248 13614519684400502050 15061470 23 18409445874270842300 15510794 2 18341898472597959782 155225 1 10591768679786053515 16120349 18 16588030135045182172 21095086 128 17967249789611625706 21362267 2 18129925872416836336 21362267 20 18272929449193139158 21362267 313 17969776390181300984 232437 2 18187364320916241706 23521765 1 18341892983318213668 23528940 14 18200874093719018519 23581129 1 18409448072370535548 246663 6 18342740719351496284 33684 2 18335138679452429988 57676310 188 16877656860272093187 59521270 166 16732977605830503047 59682541 35 18131628998230082280 67123 10 18407759236159908596 8209 1 18343863307880927132 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 405.79 44.81 1.19 0.77 58.62 0.36 -0.09 4.96 -5.52 -3.36 -0.05 -0.69 0.1 0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 729.346 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 261.8 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 115 99 8 64 9 108 78 24 114 132 32 79 89 130 4 127 135 101 104 49 119 19 91 103 142 94 70 50 45 58 143 125 141 82 7 43 109 42 72 38 36 71 100 62 12 124 121 14 63 16 92 48 90 77 93 118 30 107 23 98 28 113 102 5 85 86 20 6 81 75 126 33 97 111 10 106 122 137 59 21 73 69 83 18 26 87 3 139 25 65 53 15 67 39 46 76 131 40 29 13 54 22 140 66 41 11 123 35 52 37 68 47 51 129 57 60 31 136 134 84 128 44 61 74 117 56 116 110 133 27 17 34 55 88 96 2 112 120 80 95 105 138 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 1 -0.23 18 0.29 2 -0.65 20 0.66 3 -0.57 53 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 hydrophobe 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 20 anion 20 1 0 1 0 0 0 0 1 1