6032 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 8 8 8 8 8 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 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 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 16 22 17 23 18 55 22 29 23 31 24 62 26 63 27 64 28 65 30 66 33 69 19 49 50 20 51 52 25 60 61 32 67 68 18 19 34 18 20 35 36 21 37 21 38 39 40 24 41 26 42 25 43 27 44 28 45 29 46 30 47 33 48 31 53 32 54 56 57 58 59 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 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 16 1 19 18 34 2 1 17 2 18 20 35 1 1 18 3 17 16 36 2 1 19 12 16 21 37 1 1 20 13 21 17 38 2 1 22 1 4 24 41 1 1 23 2 5 26 42 1 1 24 6 22 25 43 1 1 25 14 27 24 44 2 1 26 7 23 28 45 1 1 27 8 25 29 46 1 1 28 9 30 26 47 2 1 29 4 27 33 48 1 1 30 10 28 31 53 1 1 31 5 30 32 54 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 59 60 61 62 63 64 65 66 67 68 69 2.6158 -2.1404 0.2751 3.2182 -3.6284 5.1483 -1.9784 5.0873 -4.7726 -6.5056 1.7377 2.335 -2.5087 6.7496 -5.3156 1.3893 -1.139 0.2307 1.2777 -1.2282 -0.0847 3.4677 -2.5788 4.9362 5.3099 -2.9935 4.9158 -4.3101 3.4556 -5.376 -4.8439 -5.8337 3.0876 1.3538 -1.3201 0.3417 1.4201 -1.1879 -0.1485 -0.1869 3.3153 -1.7904 5.5718 4.8001 -3.1163 5.5774 -4.1671 2.7715 2.2653 3.2428 -2.5778 -3.2715 -5.7058 -4.6571 0.3312 -6.7922 -6.0167 3.7055 3.2013 7.0043 6.9669 5.0386 -1.1508 4.485 -4.8979 -6.2322 -5.9567 -4.4306 1.5254 -0.8606 -0.3285 0.6181 0.6506 0.0878 -1.9865 2.4268 2.792 3.147 0.885 2.9213 -3.7306 -3.2045 0.4162 -2.0059 -1.4734 -1.2016 -0.5435 -2.8343 -2.5646 -3.4853 -0.6189 0.6099 -0.7186 0.4224 1.9489 1.7742 1.8355 1.7549 1.1539 -0.1477 -0.7622 3.0221 -1.624 -1.3556 -0.1823 -2.6997 -2.4172 -4.4366 -3.7272 -1.3869 0.8448 -0.6552 0.2832 2.693 2.0009 1.3097 1.6753 -4.6273 -3.3435 -4.0923 -2.6239 1.8398 -0.88 0.3242 -0.9615 -0.0699 3.1266 3.9142 -0.4653 1.1522 -2.6621 2.4726 2.5999 3.6423 0.2516 -2.3574 -1.83 3.7354 0.3488 0.6532 -0.5143 -1.3734 -1.1448 0.2597 1.1601 0.9699 1.3816 1.0174 -1.6756 0.1661 0.5095 0.8898 -1.9602 -0.0582 0.1224 0.3201 0.642 0.8212 0.3864 -0.7695 -0.3275 -0.351 0.6045 0.2847 -0.0134 1.0505 -0.4934 0.1901 -0.4248 -1.4107 -1.2611 -1.1471 -0.9526 1.3494 1.7221 1.908 0.9317 -0.6812 -1.5384 -1.04 -1.2445 1.5666 -0.5129 -0.8593 2.0017 0.3615 0.6457 0.4179 1.0053 0.8541 -0.5996 0.3715 -1.4396 -0.9207 -2.2408 -2.1591 -0.6377 1.3332 1.5605 -0.4311 0.6516 1.7087 0.5542 1.7027 -2.67 -2.4342 -2.1631 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000179000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.0992 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 147.312 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18410568471094159464 10595046 47 18272365361061502487 1100329 8 18336270119070635880 11135609 187 18335132142254191245 12107183 9 18333723625288521962 12166972 35 18412826872098764912 12236239 1 18202279178302593823 12633257 1 18114180865315246148 12788726 201 17686917415344977726 13140716 1 18188499076597275180 14251764 38 18339647853367284052 14394314 77 18341899588762696369 14767858 380 18340756157188825743 14784336 7 18270954782338412329 14790565 3 18268435642263899153 15461852 350 17775285019436260142 19319366 153 18341046337932525407 19377110 9 18412258411765333715 20028762 73 18341608205474963494 20511986 3 18271516512537017605 20715895 44 18409166619179806848 21033648 144 18186515535750364038 21033648 29 18130212866330310130 21033650 10 17630074639847982504 23559900 14 18410577314437167622 23569917 315 18335420175214193194 24771293 8 18412257342661445872 2838139 119 18411418388628300539 335352 9 18335138701054127238 3633792 109 18262503837588773765 3680242 22 18187926128118160330 474 4 18335425638268901905 5104073 3 18187642553134739298 513532 50 18130233666804365598 6371009 1 18335693962013892108 9981440 41 18335706065469233083 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 594.64 14.97 4.23 1.27 1.97 1.25 -0.32 -6.42 0.24 -0.84 0.58 0.95 -0.45 -2.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1223.849 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 335.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 59 46 21 98 102 116 58 67 72 110 45 115 75 56 79 81 15 44 69 78 111 29 105 106 17 38 101 80 39 108 70 42 24 85 104 89 35 23 2 60 84 103 49 26 113 52 66 25 11 82 77 18 61 13 7 37 54 87 53 99 33 114 88 71 31 40 65 96 43 94 100 14 19 90 95 83 76 64 6 30 3 57 97 10 107 109 32 12 51 55 86 73 74 41 47 48 112 63 34 4 9 5 50 16 92 8 68 22 27 36 20 93 28 62 91 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 47 1 -0.56 10 -0.68 11 -0.68 12 -0.99 13 -0.99 14 -0.99 15 -0.99 16 0.28 17 0.28 18 0.28 19 0.27 2 -0.56 20 0.27 22 0.56 23 0.56 24 0.28 25 0.27 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.68 30 0.28 31 0.28 32 0.27 33 0.28 4 -0.56 49 0.36 5 -0.56 50 0.36 51 0.36 52 0.36 55 0.4 6 -0.68 60 0.36 61 0.36 62 0.4 63 0.4 64 0.4 65 0.4 66 0.4 67 0.36 68 0.36 69 0.4 7 -0.68 8 -0.68 9 -0.68 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 29 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 cation 1 12 donor 1 13 cation 1 13 donor 1 14 cation 1 14 donor 1 15 cation 1 15 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 16 17 18 19 20 21 rings 6 4 22 24 25 27 29 rings 6 5 23 26 28 30 31 rings 33 15 15 0 0 0 0 0 1 1