231 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 8 8 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 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 15 16 16 17 18 18 18 18 19 20 20 21 22 54 22 4 5 23 24 6 25 26 7 27 28 8 29 30 11 31 32 33 34 10 13 35 36 14 37 38 12 39 16 40 41 22 42 43 17 44 17 20 45 46 19 48 47 19 21 49 50 51 21 52 53 1 1 2 1 1 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 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 7 5 31 11 12 39 3 1 14 10 44 17 15 47 3 1 16 12 48 19 18 51 3 1 20 15 52 21 18 53 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 54 -0.2373 -1.9493 -3.5206 -4.6156 -2.8801 -5.2396 -1.7567 -6.3484 -0.0326 1.1495 -0.4883 0.6332 -0.4513 2.4151 4.3091 1.6704 3.038 4.0009 2.9677 4.1024 4.2078 -0.9742 -3.9424 -2.7432 -4.191 -5.3913 -3.6437 -2.5267 -4.47 -5.6497 -2.012 -7.1503 -6.7797 -5.9652 -0.8775 0.2433 0.8092 1.4145 -0.2392 1.068 0.2581 0.378 -1.254 2.8604 4.7212 5.0598 2.6155 1.3368 3.7136 4.947 3.3059 3.835 4.4908 -0.583 -1.0502 -2.4572 1.3751 0.3855 2.1011 -0.2868 3.016 -1.2482 -3.1436 -3.7127 2.8555 3.7795 -1.7533 -2.9025 -1.66 3.0713 -2.4595 2.2734 3.0068 -0.2692 0.8823 -1.8033 2.1176 0.8371 -0.3765 0.9145 2.6969 1.357 -0.8338 0.4737 3.8538 -0.7248 -1.718 -2.0406 -3.8394 -3.0837 -3.9499 -4.6789 2.0202 4.19 4.6322 -1.041 -1.3595 -2.6666 -1.6242 -2.164 -2.6876 2.5983 2.247 2.8245 3.476 -0.2052 0.8166 -1.0925 -1.1728 -0.665 -0.281 0.1287 0.9064 -1.0951 0.5109 -0.6977 1.5646 0.7729 0.9168 0.5416 1.0939 0.6886 -0.3802 -0.2797 -0.4144 -0.7482 0.0563 -0.9046 -0.2234 -0.3187 -0.9706 -0.8384 0.7933 0.6953 1.4212 1.6315 -1.6521 -1.7697 -0.1331 -0.1671 -1.5871 -0.0467 1.4947 2.6245 -0.2436 1.2219 1.5677 1.4608 -0.037 1.1636 1.7275 1.6541 0.6358 -1.0001 -1.3898 -1.2009 -1.8065 -0.6971 0.9772 -1.9588 0.8268 -2.0898 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000000E700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 3.9483 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11204353 107 18264203798572831363 12038231 1 18410022009419986368 12838863 1 18336251376350607146 13122387 1 18049168774294866568 14117953 113 16754372709720410389 14931854 50 18410581673544163252 152267 14 17110720068975059634 15322534 239 18338518671751720070 19930381 70 18264492793171204864 3246872 21 17905049153617348530 4283 87 18122065304046932192 437795 70 17768839493122142702 5047190 2 18270687467963588697 5047190 48 13938771770506699363 5312544 6 18336267859896615902 6669772 16 18125993012968776217 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 441.01 10.62 6.04 1.16 10.82 1 -0.13 -0.94 4.36 -3.5 -1.86 0.29 -0.43 -1.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 826.899 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272.5 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 91 71 88 50 15 92 2 14 84 90 108 74 3 72 81 10 25 65 87 58 21 83 31 80 47 55 64 26 53 51 96 30 42 107 82 39 99 22 7 46 68 73 75 44 93 100 59 105 60 6 79 17 18 23 85 110 29 16 37 36 11 49 12 34 28 8 94 66 63 33 104 57 32 69 13 101 35 95 86 56 4 109 62 78 40 67 45 98 97 19 61 103 77 27 41 102 70 89 24 106 52 48 54 9 43 5 76 20 38 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 26 1 -0.65 10 0.14 11 -0.29 12 0.28 13 0.06 14 -0.29 15 0.28 16 -0.29 17 -0.29 18 0.28 19 -0.29 2 -0.57 20 -0.29 21 -0.29 22 0.66 31 0.15 39 0.15 44 0.15 47 0.15 48 0.15 5 0.14 51 0.15 52 0.15 53 0.15 54 0.5 7 -0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 1 acceptor 1 2 acceptor 1 8 hydrophobe 3 1 2 22 anion 4 9 10 13 14 hydrophobe 5 3 4 5 6 7 hydrophobe 22 0 0 0 4 0 4 0 1 1