56848721 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 8 8 8 8 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 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 18 18 19 19 20 20 20 20 21 22 22 23 23 24 5 39 6 40 17 54 17 6 7 25 9 26 8 27 28 29 30 31 14 32 11 12 33 34 13 35 36 17 37 38 15 41 18 42 16 43 19 44 45 22 46 21 47 21 23 48 49 50 24 51 24 52 53 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 5 1 6 7 25 1 1 6 2 5 9 26 1 1 9 6 32 14 42 18 2 1 13 11 41 15 16 43 1 1 18 14 46 22 51 24 2 1 19 16 47 21 20 50 1 1 23 20 52 24 22 53 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 -6.5087 -4.9862 0.0556 1.7609 -5.9656 -4.6886 -7.0218 -6.5351 -3.6689 3.6663 3.7378 2.2398 5.1378 -2.4323 5.7705 5.1572 1.3676 -1.4336 5.103 2.5609 3.9656 -0.1822 2.0682 0.8316 -5.7122 -4.255 -7.3452 -7.919 -6.1356 -5.7643 -7.3682 -3.9583 4.234 4.1549 3.1147 3.2823 2.2676 1.7692 -7.2998 -4.1612 5.6668 -2.1391 6.7937 5.8222 4.2008 -1.746 6.0449 1.9121 2.4665 4.0568 0.1027 2.7505 0.5609 -0.5168 -0.9052 1.5241 2.252 0.9447 -0.4644 0.3516 0.3596 0.8286 -0.4442 2.7984 1.8997 3.1787 1.5499 -0.6835 0.4352 -0.5999 1.9965 -1.4294 -1.9399 -2.2038 -2.6174 -1.7031 -2.6832 -2.4451 -1.3598 0.6814 1.2176 -0.258 -0.0048 1.5995 1.2657 -0.8114 3.7192 2.2907 1.0115 2.4377 3.8485 3.718 -1.4351 2.0292 2.2572 -0.3052 0.2746 -0.7055 -0.303 -1.7982 -2.3896 -2.6098 -1.1163 -3.5915 -1.3209 -3.2517 -2.8295 1.4975 -0.8148 -0.5969 -0.8279 -1.5555 0.4299 0.1575 1.1805 2.5459 -0.6123 -0.298 0.944 -0.7076 1.3514 -0.1505 0.9568 0.0597 -1.0708 -0.8848 0.7358 0.6042 0.9617 -0.4807 -0.7316 -1.1958 1.0109 1.1079 0.5791 1.3142 3.1322 2.4591 3.1062 -1.5946 -0.1139 -1.1394 0.8253 1.7865 -1.5739 0.1229 -0.6176 -0.6993 1.9844 0.8255 1.2881 -0.8083 -0.3718 -1.8611 1.0413 1.3919 0.6675 1.44 0.498 -1.3592 -2.1759 -1.0825 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0363715100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 26.394 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.735 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 17240486901571437753 10688039 33 17749668485383254572 10692045 39 18343026579358083815 12422481 6 18335696118287934821 12661589 4 14346945104557879417 12717326 135 15794516831921575349 12778500 126 17989489606537125336 13075007 39 17749398095342614032 13533116 47 18411418436136853888 13899415 154 18334867078331590454 14020679 6 17822292422225201026 14251764 30 14201659975432277608 14251764 75 18196936780437455976 15420108 30 18129090281542562782 16760501 71 18410291427970063155 17810953 82 18341894130058455948 20429552 37 18334572425846153900 21298829 104 18272929470803956032 25147074 1 18201710812970841423 3680242 22 18341337751168121113 394071 54 18341615880164841451 5104073 3 18337124431965264011 513532 50 17917439739466908598 5951187 136 17131838719933659408 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.43 17.88 3.68 1.54 27.6 0.59 -0.55 2.66 -9.68 -5.78 0.7 1.09 0.35 -1.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 901.805 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 284.5 Conformer RMSD 7 2012.02.08 1.4 Diverse Conformer ID List 6 2012.02.08 1 27 17 36 68 72 83 79 54 47 57 33 82 16 40 87 13 84 69 23 26 89 37 76 24 80 81 66 14 11 85 53 56 73 34 31 50 88 52 46 12 22 64 39 15 65 19 4 75 7 78 77 60 58 32 49 8 55 70 28 30 41 86 67 74 59 10 43 48 6 51 9 42 35 3 62 63 2 61 21 20 38 45 44 18 25 71 5 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.68 11 0.14 12 0.06 13 -0.29 14 -0.15 15 -0.29 16 0.28 17 0.66 18 -0.15 19 -0.29 2 -0.68 20 0.28 21 -0.29 22 -0.15 23 -0.29 24 -0.15 3 -0.65 32 0.15 39 0.4 4 -0.57 40 0.4 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 5 0.28 50 0.15 51 0.15 52 0.15 53 0.15 54 0.5 6 0.42 9 -0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 8 hydrophobe 3 3 4 17 anion 4 10 11 12 13 hydrophobe 24 2 2 0 5 5 0 0 1 1