9576413 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 83 84 85 86 87 88 89 90 8 8 8 8 8 8 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 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 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 11 11 12 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 29 30 31 32 33 33 34 34 35 36 37 37 37 38 38 38 39 39 40 40 41 42 43 44 45 45 46 46 47 47 48 48 17 35 18 36 13 73 14 74 41 85 42 86 15 27 37 16 28 38 10 31 32 13 17 19 21 14 18 20 22 15 23 16 24 25 49 26 50 31 51 32 52 27 53 54 28 55 56 29 35 30 36 33 57 58 34 59 60 29 61 62 30 63 64 65 66 67 68 39 40 33 34 69 70 71 72 41 42 45 75 76 46 77 78 43 79 44 80 43 44 81 82 47 83 48 84 87 88 89 90 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 1 2 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 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 11 13 17 19 21 1 1 12 14 18 20 22 1 1 13 3 11 15 23 1 1 14 4 12 16 24 1 1 15 7 13 25 49 1 1 16 8 14 26 50 1 1 17 1 31 11 51 2 1 18 2 32 12 52 2 1 9 -1 10 31 33 17 2 1 10 -1 9 32 34 18 2 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 83 84 85 86 87 88 89 90 2.3676 -2.3678 4.7253 -4.7251 1.2356 -1.2359 6.4099 -6.4098 0.448 -0.4479 3.9594 -3.9595 4.1127 -4.1125 5.0786 -5.0785 2.8352 -2.8352 5.3329 -5.333 3.4552 -3.4553 2.7504 -2.7503 4.5 -4.4999 6.4193 -6.4193 3.7284 -3.7284 1.6325 -1.6325 1.8444 -1.8442 2.6056 -2.6058 7.4735 -7.4734 3.1735 -3.1736 2.0593 -2.0595 2.3601 -2.3603 7.4651 -7.465 7.2886 -7.2884 5.1592 -5.1591 3.1869 -3.187 5.2728 5.6477 -5.2731 -5.6478 2.2413 2.9042 -2.2411 -2.904 3.8076 5.2839 -3.8074 -5.2837 7.3915 6.3071 -7.3915 -6.3071 2.2764 0.9391 -2.2762 -0.9389 4.323 -4.3228 8.4449 7.4159 -7.4158 -8.4448 3.3472 -3.3473 1.9373 -1.9376 7.6262 -7.6259 1.1419 -1.142 7.2991 7.1303 -7.2988 -7.1301 2.3776 -2.3779 -1.5293 1.5292 4.253 -4.2532 -0.4363 0.4365 0.5298 -0.5303 0.6391 -0.6391 -0.8516 0.8516 -0.9264 0.9266 1.057 -1.0573 1.2239 -1.224 1.371 -1.3711 -1.5352 1.5351 -0.1866 0.1869 0.9495 -0.9493 1.069 -1.0689 0.1137 -0.1141 -1.3505 1.3502 2.3877 -2.3878 -0.6754 0.6758 1.9105 -1.9103 3.2382 -3.2384 2.9974 -2.9973 -2.0906 2.091 -2.4376 2.4382 -1.993 1.9932 1.1266 -1.127 2.3078 0.7893 -2.3079 -0.7893 -1.1529 -2.6106 1.1529 2.6106 -0.8769 0.041 0.8772 -0.0405 1.1726 1.6518 -1.1723 -1.6516 -1.8138 -1.9169 1.8135 1.9165 -1.2075 1.2072 -0.5019 0.0275 -0.027 0.5023 1.7251 -1.7248 3.6385 -3.6384 -2.8777 2.8781 4.2443 -4.2446 -3.482 -1.6943 3.4827 1.6949 1.5553 1.5551 1.7826 1.7827 -0.3742 -0.3746 -0.1154 -0.1153 2.2767 2.2767 1.0139 1.0137 0.6732 0.6733 -0.5581 -0.558 1.9784 1.9783 1.4196 1.4195 -0.1822 -0.1824 0.4498 0.45 -1.8154 -1.8153 0.3636 0.3635 -1.5032 -1.5033 1.9623 1.9623 1.6657 1.6658 0.2016 0.2014 -1.0845 -1.0845 -2.4675 -2.4677 -0.7319 -0.7322 -2.0804 -2.0807 -1.5748 -1.5746 -2.8547 -2.8544 -0.7987 -0.7985 3.0142 3.0141 1.5845 2.3773 1.5844 2.3772 -0.4413 0.2956 -0.4412 0.2959 -2.3152 -2.5443 -2.315 -2.5443 0.8209 -0.4718 0.8207 -0.4719 2.5596 1.4362 2.5598 1.4364 2.6063 2.6064 -0.6045 -1.9248 -1.9249 -0.6045 -3.5241 -3.5243 -2.8508 -2.8511 -0.8418 -0.8414 0.5944 0.5939 -3.1466 -3.628 -3.1463 -3.6279 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00921FDD00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 191.3085 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 127.42 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11135609 201 12396306988887001598 11828532 37 17059484279215159871 13811026 1 17489585632471990394 14117953 113 18410572851639022101 14279260 333 17241310375688205650 15064981 194 17749969829263979993 15183329 4 18410855442958862315 15320295 40 16200141045919615036 15781502 589 17897991448497530503 17809404 112 15769784592710635335 19958102 18 17560797736897414899 20764821 26 16271099261484283614 21223535 225 18041542698835860517 22122407 14 17385444294064159049 23572383 38 15769780168889006452 249057 3 18410573993746660563 392239 28 11746945274008973595 4173938 188 12822714086365139486 4173938 77 18114743849792345597 4394409 98 18413103948970702135 5081480 168 17749111144936722508 508180 173 17895201012525183784 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 932.68 19.99 3.75 2.85 0 0 0.65 0 10.7 0 1.88 0 0 2.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 2122.476 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 478.5 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2010.05.05 2 3 1 5 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 58 1 -0.36 10 -0.45 11 0.14 12 0.14 13 0.28 14 0.28 15 0.27 16 0.27 17 0.34 18 0.34 2 -0.36 21 -0.14 22 -0.14 25 0.14 26 0.14 27 0.27 28 0.27 29 -0.14 3 -0.68 30 -0.14 31 0.33 32 0.33 33 0.06 34 0.06 35 0.08 36 0.08 37 0.41 38 0.41 39 -0.15 4 -0.68 40 -0.15 41 0.08 42 0.08 43 -0.15 44 -0.15 45 -0.29 46 -0.29 47 -0.3 48 -0.3 5 -0.53 6 -0.53 7 -0.81 73 0.4 74 0.4 79 0.15 8 -0.81 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.45 86 0.45 87 0.15 88 0.15 89 0.15 9 -0.45 90 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 24 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 47 hydrophobe 1 48 hydrophobe 1 5 donor 1 6 donor 1 7 cation 1 8 cation 1 9 acceptor 5 1 11 17 21 35 rings 5 2 12 18 22 36 rings 6 11 13 15 21 25 29 rings 6 11 13 17 23 31 33 rings 6 12 14 16 22 26 30 rings 6 12 14 18 24 32 34 rings 6 21 29 35 39 41 43 rings 6 22 30 36 40 42 44 rings 6 7 11 13 15 19 27 rings 6 8 12 14 16 20 28 rings 48 8 8 0 2 2 0 0 1 5