11782605 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 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 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 17 18 19 19 19 19 20 21 21 23 24 24 24 6 43 22 24 22 5 6 25 26 7 27 28 8 29 9 30 31 10 32 33 34 35 13 36 12 14 37 38 15 39 40 16 41 42 22 44 45 18 46 20 47 18 21 48 49 50 20 23 51 52 53 23 54 55 56 57 58 1 1 1 1 2 1 1 1 1 1 1 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 6 1 4 8 29 1 1 8 6 32 10 13 36 1 1 15 12 46 18 17 50 1 1 16 13 47 20 19 53 1 1 21 17 54 23 19 55 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 56 57 58 0.4 -3.3456 -3.1559 2.6751 3.9224 1.5164 5.0154 1.8736 6.2706 1.8441 -4.8516 -3.5557 1.4363 -4.8716 -3.4113 2.6319 -1.1548 -2.3905 1.3 2.5691 0.0812 -3.7027 1.1317 -2.228 2.9378 2.3226 4.3123 3.6571 1.235 4.6494 5.2683 2.1794 6.6819 7.0373 6.059 2.1366 -4.955 -5.7197 -2.6923 -3.6063 0.6267 1.0163 -0.3435 -5.7884 -4.8834 -4.2261 3.5945 -1.1807 -1.1436 -2.465 0.4384 1.3734 3.4827 0.1316 1.945 -1.3615 -2.4911 -1.9782 -1.9858 -0.9767 -2.154 -1.3526 -0.6276 -1.395 -0.5837 -2.1486 0.1027 -1.6611 -0.1015 0.6014 -0.2515 -0.4504 1.9207 0.6554 1.5651 2.3325 2.6552 1.9564 2.2252 -1.3124 2.6785 -1.6921 -2.3765 -0.8654 -1.1309 0.3955 -0.3637 -0.0506 -1.6024 -3.1847 -0.4275 0.125 1.1345 -2.3048 -1.0196 0.5262 -0.0524 0.8019 0.0744 -0.2565 -1.9962 -1.0016 0.469 2.6262 0.2496 0.5396 1.4797 3.3337 2.2474 3.6942 2.5452 2.322 3.1328 -1.5964 -2.7445 -1.2563 1.2426 -1.6359 0.3384 1.5839 1.0716 0.5771 2.1401 -0.6768 1.6264 -1.9271 1.552 1.9693 -2.2455 0.0634 1.2675 -2.2358 0.1284 0.4995 -1.5264 -1.9138 0.6683 -0.3608 -0.0343 -2.1719 1.8832 2.5031 0.1795 0.7804 0.3683 3.0253 2.4561 -0.5464 0.7615 2.4072 1.3281 -2.7523 2.1435 1.7882 1.8309 3.0469 -1.5931 -3.2595 0.616 -0.174 -0.533 1.4239 -2.5388 0.5057 -0.9609 0.0765 -2.0595 -1.873 -1.9336 1.7521 0.5303 -1.5125 -2.3133 -3.1429 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B3C9CD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 16.9129 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 15912753025156815016 11244481 83 15267069172130458849 11578080 2 16487268667780139610 12422481 6 18130219368473036554 12553582 1 18270415931414632565 13083527 12 17822296747700418220 17809404 112 18193545684650212927 17980427 23 18408882945401321752 18336668 15 17894625955253516504 19026451 147 18056179500989009335 21421861 104 18337405897476411141 23557571 272 18130796603118425898 339767 52 18412258428876429385 469060 322 17751610244920335264 581034 39 17775279504287250318 5895379 119 18129401344121278216 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 476.3 10.42 3.15 2.68 0.82 1.2 -0.76 -1.94 6.92 -0.47 -0.77 2.01 -0.28 -2.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 902.84 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 292.2 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 89 115 51 72 121 95 116 81 21 8 90 10 119 65 60 3 42 68 35 91 52 27 74 114 6 108 28 31 71 23 123 58 12 78 56 85 120 70 98 14 102 53 104 5 126 11 92 109 37 93 54 49 84 94 47 25 66 26 45 87 55 62 80 20 105 73 50 22 18 125 117 9 15 64 16 17 88 30 101 106 118 48 2 59 4 46 100 75 41 107 97 38 112 57 76 99 77 36 86 24 83 39 19 69 44 110 34 40 122 32 79 63 111 124 43 82 7 13 67 33 96 113 103 29 61 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.68 10 -0.29 12 0.14 13 0.28 14 0.06 15 -0.29 16 -0.29 17 0.28 18 -0.29 19 0.28 2 -0.43 20 -0.29 21 -0.29 22 0.66 23 -0.29 24 0.28 3 -0.57 32 0.15 36 0.15 43 0.4 46 0.15 47 0.15 50 0.15 53 0.15 54 0.15 55 0.15 6 0.42 8 -0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 1 donor 1 3 acceptor 1 9 hydrophobe 4 11 12 14 15 hydrophobe 24 1 1 0 4 4 0 0 1 1