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1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 10 11 12 15 45 1 1 11 1 10 13 46 1 1 14 6 19 20 51 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 2.7006 4.7504 2.463 -6.9762 3.7944 2.4708 -0.6303 3.6325 1.895 0.6245 1.3939 1.3555 0.7002 2.1643 0.2561 3.8135 3.6432 4.1792 2.8525 2.5804 -1.4796 -0.5626 4.1007 5.1703 -2.9429 5.0775 5.6093 -3.4502 -3.791 3.5095 -4.8057 -5.1465 -5.6538 2.9476 3.0995 2.2698 -7.3152 2.5595 1.7671 -6.629 -8.3434 -6.9707 -8.685 -7.9987 -0.3229 1.4687 0.6268 1.7321 1.2888 0.6654 1.0805 1.114 -0.1484 -0.5229 3.9436 2.5355 3.6628 2.1553 2.2294 -1.3042 -1.2431 0.0118 -0.1128 -1.5611 5.6108 5.4858 6.3817 3.1888 2.8973 -2.8047 -3.4092 -5.1775 -5.8023 3.6412 2.1243 2.6565 1.2293 -5.8391 -8.8811 -6.4398 -9.4856 -8.2656 -0.5796 -3.7738 -5.9648 0.7538 2.9995 -3.548 0.945 1.7598 6.3512 -1.7671 -0.4273 -2.8936 0.7118 -4.8205 -2.184 -3.148 -0.6686 -1.9085 -5.9726 -4.7705 1.6163 1.7396 0.4965 -1.9848 1.3871 0.4151 -0.824 0.0883 2.4732 2.9008 -0.1247 2.2603 0.9614 4.0978 4.2573 5.0637 -0.2422 5.3914 6.1618 -0.3523 -1.1352 -1.3553 -2.1383 -2.2481 -1.6188 -0.1538 -3.6644 -2.4985 1.6331 0.4407 -4.9796 -2.1179 -3.2 -1.5323 -5.9392 -6.9273 -4.828 -5.6304 -3.8709 1.2097 2.6866 1.2308 2.7253 1.8916 -2.9397 1.2948 -0.8843 1.7785 -6.7242 -0.7678 3.4903 -1.1459 3.11 3.5556 4.9762 5.5665 6.9428 0.3433 -1.0542 -1.4381 -2.8335 -3.0284 0.9261 0.7991 -1.0975 0.5294 -2.3066 0.351 0.5593 -0.3157 0.8371 0.4186 0.3511 -0.3566 1.0964 1.0002 1.8449 0.3002 -0.062 -0.4088 0.2713 2.4647 1.547 -0.6703 -0.6851 -1.394 1.2765 -1.6765 -2.0326 1.2422 1.0598 -1.1179 0.9916 0.8091 0.775 -0.439 0.934 -1.1746 -0.3712 1.5188 -0.4955 -1.5806 -0.0691 -2.4878 -0.9762 -2.1855 -0.1185 -0.7108 -0.6372 -1.3075 1.0867 2.16 0.9584 2.5175 1.8723 2.253 0.3175 0.706 2.6105 2.9957 2.9726 2.5529 1.618 -1.4504 -0.5036 -1.095 -1.6697 -2.1639 -2.794 0.5957 -1.522 1.4184 1.082 0.9947 0.6402 1.558 -2.2459 2.5852 -1.023 -1.8513 0.8716 -3.4317 -0.741 -2.8923 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0411E3C600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 166.0947 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 65.975 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 18197207058740504539 10675989 125 18195517314851283686 11204353 107 18122067761074752499 11331351 85 17761218717483415017 1361 2 18408893948891535704 13692114 37 18194676205810276560 13782708 43 16558741309581054439 15082195 135 18339642360220066305 15467298 65 18342453734676583015 15484559 13 18340779242632448684 19319366 153 18198895010688534733 20775438 99 18197774603585830144 23522609 53 17700724941519574297 3504750 166 17546724850823067963 4015057 19 18189064113957596185 4046055 25 18050010986974144608 6058803 2 18198919015366689385 6700243 42 17483980189165790596 9831232 110 18411130321720510369 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 856.23 19.3 9.54 2.01 55.48 3.22 0.47 -8.95 10.69 -17.76 -1.89 0.54 -0.5 -3.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1848.786 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 465.5 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 2 54 49 73 16 38 9 83 33 10 25 65 58 55 76 85 61 75 46 22 24 59 34 1 35 52 66 37 79 77 78 72 17 67 50 64 39 21 5 23 27 53 71 51 80 56 6 15 13 42 32 8 29 43 62 57 82 11 14 44 60 84 4 41 40 68 20 3 74 47 45 7 26 28 12 48 81 69 18 36 19 63 30 70 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 59 1 -0.36 11 0.28 12 0.3 13 0.27 14 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.57 21 0.41 22 0.27 23 0.12 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.54 31 -0.15 32 -0.15 33 0.08 34 0.09 35 -0.15 36 -0.15 37 0.08 38 0.16 39 0.16 4 -0.17 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 6 -0.66 65 0.15 66 0.15 67 0.15 68 0.37 69 0.4 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 81 0.15 82 0.15 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 1 9 acceptor 6 17 18 23 24 26 27 rings 6 25 28 29 31 32 33 rings 6 37 40 41 42 43 44 rings 6 9 34 35 36 38 39 rings 44 3 2 1 0 0 0 0 1 2