4668745 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 16 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 18 19 19 20 20 20 21 23 24 24 24 25 25 26 26 27 27 28 16 23 17 22 7 10 11 9 17 39 12 22 24 8 29 30 9 31 32 33 34 13 35 36 14 37 38 16 18 40 41 42 43 44 45 17 18 19 21 46 21 47 22 23 25 48 26 49 50 51 27 52 28 53 28 54 55 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 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 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 -3.9733 1.9377 -3.071 5.1551 2.7063 -1.6326 4.3955 4.56 4.1108 4.9308 6.5832 -1.3393 3.45 7.3447 0.3324 -2.2905 1.6975 -0.0215 -0.6195 -3.8188 -1.9227 -2.8218 -4.4524 -0.5635 -4.1986 -5.458 -5.1949 -5.8259 4.7 3.321 5.5828 3.9485 4.6717 4.2991 5.3201 5.4103 6.9903 6.7788 2.4786 3.3096 2.8983 2.9855 8.3568 7.4673 6.8733 0.7136 -0.3679 -2.6488 -0.9744 -0.0074 0.102 -3.7256 -5.9611 -5.4833 -6.6043 -1.0993 -3.3654 2.877 1.1399 -1.491 1.0411 0.5057 -1.0169 -1.6949 2.5867 0.8483 -0.3375 2.8743 1.4604 -2.0222 -1.3705 -2.3504 -0.6964 -3.0262 1.1538 -2.7038 1.7316 -0.068 1.8194 1.9383 -0.5032 1.4941 0.2751 0.8917 0.6908 -1.3201 -1.4113 -1.3236 -2.7717 3.0701 3.0562 1.2087 -0.2258 -0.7076 3.9261 2.7308 2.2725 1.0402 2.5433 1.2407 0.0929 -4.0662 -3.5095 2.6722 1.2022 2.2086 2.8989 -1.4544 2.102 -0.0708 -1.4581 0.8633 -1.1759 0.2367 -0.265 -1.096 1.3073 1.3014 0.0085 0.2323 0.3749 -0.8037 0.0887 -0.7833 -0.1938 -0.9193 0.1857 -0.4536 -0.2959 0.1381 -0.663 -0.7893 -0.0979 -1.7307 1.2366 0.7746 2.1048 1.8725 2.2893 1.2151 1.5475 2.125 -0.8549 0.0822 1.1369 -0.6323 1.3278 0.3139 -0.8676 -0.1869 1.0232 -0.7006 -0.8169 -0.6829 -1.7477 -0.3201 -0.1066 -0.7539 -2.2795 -2.4437 -0.9539 1.4262 0.6157 2.9573 2.5464 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00473D4900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 90.1226 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.537 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10674148 151 18130796677188151540 12390115 104 18273497874843609834 12422481 6 18187083927686078189 12633257 1 18336529591562872320 12925494 130 18121775033030641801 12978246 48 18338507565388838000 13398642 44 18042698384404379836 13583140 156 17315053490105755155 1454969 45 18410850006242824383 14784336 7 17696177489758275829 14790565 3 18342740706260924627 14840074 17 18187083991820411301 14950920 106 16951673702119773088 15052358 14 11455891330437796579 15163728 17 16701753665639411607 15183329 4 18411410748704199276 15840311 113 18200326407624744441 16067690 210 16630806590850872528 16126227 98 18339366387418481320 16760501 71 18411140238193218616 18393751 57 18409735045739393979 21120745 212 17700116984128948351 21315763 87 13407069310960882368 21458453 9 18189627192728323235 21623110 236 18411974771987845069 21756936 100 17561079202915081793 339767 52 9223234044473417596 3680242 22 18336818715934327482 392239 28 18113616798327468987 4098825 35 17489315161576357334 4280585 95 9439406800342267220 50009960 94 17026872825045420963 5104073 3 17970908851906608931 5252454 2 18342163467341751778 613672 6 9007062404778951112 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 553.39 15.91 3.71 1.54 16.97 0.84 -0.27 -9.52 -5.22 1.32 0.19 -1.77 -0.55 -1.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1155.247 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 315.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 34 71 12 64 36 29 75 66 18 48 8 47 32 7 69 74 14 76 20 55 54 30 65 72 62 23 56 9 73 6 17 53 46 35 10 50 52 70 57 67 21 43 61 44 11 37 49 13 27 24 59 15 38 33 25 77 41 2 45 63 19 60 42 31 58 22 26 39 51 28 78 3 68 4 40 16 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.2 10 0.27 11 0.27 12 0.12 15 0.09 16 0.1 17 0.54 18 -0.15 19 -0.15 2 -0.57 20 0.09 21 -0.15 22 0.54 23 0.1 24 0.3 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 39 0.37 4 -0.81 46 0.15 47 0.15 48 0.15 5 -0.73 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.48 7 0.27 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 6 12 15 16 18 19 21 rings 6 20 23 25 26 27 28 rings 7 1 6 12 16 20 22 23 rings 28 0 0 0 0 0 0 0 1 2