57369967 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 8 8 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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 19 20 20 20 21 21 22 23 23 23 5 42 6 43 24 58 24 6 7 25 8 26 12 27 28 15 29 30 10 11 31 32 13 33 34 14 35 36 13 37 38 17 39 40 16 41 18 44 45 46 47 21 48 49 20 22 50 51 23 52 53 22 54 55 24 56 57 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 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 5 1 6 7 25 1 1 6 2 5 8 26 1 1 12 7 37 13 10 38 3 1 15 8 41 16 18 44 3 1 21 18 54 22 19 55 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 55 56 57 58 0.7157 -1.5591 0.9657 1.8187 -0.5265 -1.5181 -0.2435 -2.9552 4.3574 3.0586 4.1724 0.8243 2.0065 5.4896 -3.6088 -4.0806 5.3031 -4.7339 -2.1801 -0.7312 -3.9826 -2.8706 -0.5763 0.8546 -0.8584 -1.1231 -1.1536 0.0651 -3.576 -2.9572 4.7791 5.0884 2.6837 3.2801 3.437 3.7802 0.5958 2.2343 6.2295 5.893 -3.7034 1.0356 -2.1361 -4.0008 4.5943 6.2571 4.927 -5.7294 -4.8888 -2.182 -2.7346 -0.2941 -0.1437 -4.4122 -2.4117 -0.9729 -1.1374 1.9012 -2.3615 -3.2632 2.9899 3.2069 -2.0737 -3.1867 -2 -3.0234 -0.4705 -0.2714 -0.3505 -0.9856 -1.2905 -0.5839 -1.73 -0.7704 -0.5025 0.5225 3.1665 3.2145 1.7712 1.8658 3.0322 3.0945 -1.1039 -4.1521 -1.7241 -2.9876 -3.8387 -3.1211 -1.4551 0.2752 0.7447 -0.3397 -1.0835 0.6441 0.0498 -2.3253 0.1618 -1.57 -1.5727 -3.2198 -4.0092 -0.9416 -1.2602 -0.6693 0.4821 0.5642 0.5373 3.3188 4.0083 4.1777 2.447 2.6896 0.9775 2.0573 3.8176 3.0205 -0.9454 -2.0999 -2.5553 -0.4613 -0.2865 -0.669 1.2206 -0.1432 1.6279 2.4166 0.112 1.5338 2.0883 -0.6286 -0.5492 0.2614 -2.1352 -0.1334 1.2789 0.778 0.2415 0.987 -0.7315 -1.2075 -0.6741 -0.3288 1.7641 1.5862 -0.5354 0.9486 1.8674 1.9639 2.241 3.4884 -0.2389 -0.1326 1.2955 2.3311 -0.3154 -0.3707 -1.6223 -0.6184 -2.3373 1.3344 -2.4845 -2.645 -2.431 0.324 -1.2195 2.365 0.8461 1.0709 1.2981 -0.1557 1.4111 -1.0356 -1.2504 -2.8488 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036B656F00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 13.3332 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.817 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10429389 16 17630904715634822150 10670039 82 18340204094544872170 11513181 2 17700115888447400812 12147406 95 17624124306478311599 13947920 75 18335994099419575836 14117953 113 17903623091273490437 14840074 17 18116162077593999233 15001296 14 18263359355602285705 15297060 5 18058740078384930313 15975801 100 17536893078704725606 17977149 70 18198352745381883446 20765182 5 18338507638339952592 3052486 1 18410295787656852030 445580 8 18261958427343025509 5282940 2 18043527437519705233 581034 39 17981620259893664664 6287921 2 17693384343207429409 9925002 15 18054769935497398971 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.43 9.69 5.24 2.19 7.9 2.18 -0.09 -1.46 -1.07 -4.02 -1.94 2.58 0.07 -1.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 887.151 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.2 Conformer RMSD 7 2012.02.08 1.6 Diverse Conformer ID List 6 2012.02.08 2 28 9 61 79 7 20 49 82 75 29 16 52 57 21 65 66 46 62 53 25 36 118 23 115 68 58 109 84 33 69 22 37 73 34 1 105 70 17 93 5 110 90 101 108 48 80 10 77 41 91 85 99 86 19 96 26 107 97 54 35 59 11 32 88 27 94 4 117 95 47 98 114 106 104 81 102 13 87 64 83 51 67 14 111 76 39 116 100 71 56 31 40 74 45 15 3 42 113 92 24 8 18 38 50 30 60 55 112 78 89 119 44 72 63 6 103 12 43 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.68 10 0.14 12 -0.29 13 -0.29 15 -0.29 16 -0.29 18 0.28 19 0.14 2 -0.68 21 -0.29 22 -0.29 23 0.06 24 0.66 3 -0.65 37 0.15 38 0.15 4 -0.57 41 0.15 42 0.4 43 0.4 44 0.15 5 0.28 54 0.15 55 0.15 58 0.5 6 0.28 7 0.14 8 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 1 donor 1 17 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 19 20 22 23 hydrophobe 5 9 10 11 13 14 hydrophobe 24 2 2 0 3 0 3 0 1 1