19791935 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 7 7 7 7 7 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 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 2 2 3 3 4 4 5 5 6 6 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 17 17 18 18 19 20 21 22 22 23 23 23 24 24 25 25 26 26 27 28 28 30 13 21 44 16 21 16 27 6 29 7 29 7 53 31 10 11 32 33 16 34 35 23 36 37 13 17 18 38 39 15 19 20 22 24 19 40 20 41 42 43 25 26 29 45 46 47 28 48 27 31 30 49 50 30 51 52 1 1 1 1 2 2 1 1 2 2 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 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 -1.8093 -4.0886 -5.8132 4.157 4.3411 3.7092 3.7992 -1.7467 -6.878 -6.4082 -7.9152 0.1182 -1.3788 2.8835 4.3241 -5.3586 0.7051 0.8959 2.0938 2.2847 -3.1759 5.1176 -8.3563 4.9251 -3.4998 6.5036 -4.8474 6.3112 4.5398 7.1005 -2.5338 -7.305 -6.0186 -7.2593 -5.9973 -8.7902 -7.4969 -1.7003 -1.8353 0.0993 0.4397 2.5445 2.8857 -1.1431 -8.8073 -7.5082 -9.099 4.3274 7.1348 -5.2129 6.776 8.1797 3.3244 0.3839 -0.2128 1.4612 1.5861 1.9525 2.7863 3.0468 3.9536 -1.4658 -0.8446 -2.5618 -1.0572 -0.9625 -1.2316 -1.3232 0.2133 -1.2995 -0.9009 -1.3871 -0.9886 0.7594 -0.2015 -3.2111 -2.5738 2.0868 -0.3298 2.3822 -2.702 1.1063 -1.5801 3.1155 -0.6891 -1.8864 -0.4008 -1.6211 -2.1396 -3.3312 -1.3364 -1.6257 -1.4199 -0.7089 -1.5763 -0.8638 1.1238 -2.4743 -3.673 -3.9903 -3.461 0.534 3.3951 -3.6754 -1.6801 3.4581 -0.2901 -0.5095 -0.3351 1.5239 -0.703 1.129 -0.1825 0.2812 0.5817 -0.7356 0.3384 -0.377 -0.4814 -0.1838 -0.0834 -0.5099 0.8583 -1.5169 0.9553 -1.4199 -0.3054 0.1693 1.6405 -0.2453 -0.1114 0.2595 -0.1364 -0.1551 0.3423 0.0973 0.1048 1.2288 1.1194 -1.2664 -1.3925 -0.1693 -0.3211 -1.4621 0.265 1.7521 -2.4841 1.9268 -2.3176 -0.4888 2.3129 2.1558 1.4429 -0.4427 0.4552 0.0057 -0.2814 0.1674 1.7845 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 012E003F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.8901 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.885 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12107698 1 18341045216655650980 12166972 35 17967817141062955476 13560911 43 18341889697826780800 13692114 37 17968094273949705482 14849402 71 18409169922527064084 14933364 13 18341892948636734950 150020 25 18260541230655224183 15183329 4 7997976777828862479 16067689 302 18338802333605437999 17844677 252 18341897346429973487 19611394 137 18336270154100612531 20721686 56 18409167731291708001 21197605 99 18412262874268125772 21315763 129 18341329990056475340 22149856 69 18343029904395832225 23569943 247 17244976039807657778 249057 3 18273209799309573078 335507 130 18273210924190077983 392239 28 18339088090337820065 4073 2 18187368740237915514 4144715 1 17982739575488522124 439807 62 18341894069823912697 4625314 4 18410009915177027279 484989 97 18413109446402045370 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 598.12 22.52 4.02 1.09 21.75 2.53 -0.07 -15.22 -4.07 2.66 -0.98 0.22 -0.28 2.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1299.167 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 321.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 61 8 97 94 105 102 100 75 40 60 30 87 78 45 34 85 76 62 103 22 86 52 6 83 69 77 56 74 3 21 59 35 98 47 13 72 65 66 42 104 57 51 93 107 20 54 9 16 80 79 84 70 82 15 28 90 106 99 5 63 11 32 29 89 33 4 18 43 55 67 46 92 73 2 71 14 39 49 96 31 48 88 58 68 81 19 44 17 12 7 36 10 101 64 27 41 50 24 91 37 53 23 26 25 95 38 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.87 10 0.14 12 -0.14 13 0.51 16 0.48 17 -0.15 18 -0.15 19 -0.15 2 -0.62 20 -0.15 21 0.41 22 0.05 24 -0.15 25 0.07 26 -0.15 27 0.16 28 -0.15 29 0.46 3 -0.62 30 -0.15 31 0.48 4 -0.71 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 48 0.15 49 0.15 5 -0.23 50 0.15 51 0.15 52 0.15 53 0.27 6 0.57 7 -0.42 8 -0.56 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 donor 1 23 hydrophobe 1 8 acceptor 3 1 2 21 cation 3 2 3 16 cation 3 4 5 29 cation 5 4 5 6 7 29 rings 6 12 14 17 18 19 20 rings 6 15 22 24 26 28 30 rings 6 2 3 16 21 25 27 rings 31 0 0 0 0 0 0 0 1 12