69464933 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 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 16 16 17 18 19 19 20 20 21 21 22 22 23 24 25 25 26 27 27 28 28 29 23 15 18 9 18 36 15 16 37 17 42 43 26 29 9 11 12 30 31 13 14 15 13 32 14 33 34 35 17 19 21 20 23 38 22 27 24 39 25 26 24 40 28 41 44 45 46 29 47 48 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 2 1 1 1 1 1 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 7.4364 3.0917 -4.1109 -3.6712 3.3334 4.4693 -6.0805 -1.3072 -2.7021 1.2845 -0.7433 -0.5753 0.5525 0.7205 2.6352 4.6574 5.2119 -4.3069 5.4084 -5.2907 6.5177 -5.1518 6.7141 7.2687 -4.0184 -6.1455 -6.3192 -3.9148 -4.9639 -2.9876 -2.7531 -1.3046 -1.0017 0.9317 1.2747 -3.8857 2.8721 5.0562 6.9625 8.2854 -3.2083 4.897 3.5144 -7.0538 -7.0613 -6.4584 -3.0405 -4.9318 0.3301 1.7472 2.6274 1.1499 -0.0071 -2.125 -2.9787 1.7381 1.989 1.2731 0.4676 2.7762 0.2352 2.5437 1.0299 -0.452 -1.4883 1.5503 0.162 0.5503 -1.9101 -0.9047 -0.2599 -1.2961 -1.5789 -1.6438 1.0269 -2.9523 -3.5998 3.0391 1.7686 -0.3512 3.7711 -0.7795 3.3679 0.2511 -0.4778 0.9646 -2.7163 -1.624 -1.0495 -2.8753 -1.8712 -1.1799 0.3689 2.0895 -3.4985 -4.6704 2.0619 1.1513 0.7368 -0.9866 -0.3882 -1.9235 -0.2999 -1.1561 -1.6518 -0.2346 -1.272 -0.5794 -0.8114 -0.1188 0.2463 -0.1525 -0.9038 0.1772 0.8498 0.7131 -0.653 0.5255 1.1005 0.3491 0.9662 -0.096 1.4336 0.7745 0.1419 -1.5217 -2.7241 -1.7146 -0.4827 -0.888 0.3227 -1.4077 -1.1573 1.4802 -1.2308 0.5446 1.4612 -2.451 -2.1258 -0.4697 1.8766 1.6066 1.1096 -0.0315 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0423F36500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.552 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.823 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11393246 34 18410011035557115999 11477941 20 15791731879993626260 12422481 6 17917716815701289191 12895837 130 9223230758939208163 12988421 55 13830136066286179773 1361 4 18263925441641663650 13690498 29 17240762857172789181 13782708 43 18334009484883587232 14117953 113 18187359918838534141 14556957 393 15068624837961780287 14950920 106 17632303419005635889 15183329 4 17894630361763667346 15348495 7 18272088309526826905 15352257 5 18410295809079116358 15537594 2 17603586305591944497 17492 89 17974296727101382715 17627616 140 17749659676590694051 17780758 139 18343301462129921721 18608769 82 18410013213585485446 21424621 283 11167949064855561437 21623969 137 18060420192819881638 21781051 124 18202010902805240078 22864921 47 17531793681092786802 229767 44 18201438142234346255 23522609 53 17971223419696902700 23559900 14 18265892639795005897 23569914 152 11605861405083685640 25222932 49 18187916284322487410 2838139 119 9295288322316356900 312425 54 18272939293293590857 3383291 50 18261397793068769131 397830 11 18339915009229225416 4073 2 18341048519638469344 437815 12 18411983576296262121 4435113 14 18200048239203744262 5104073 3 18271240620548293480 5718773 13 18337670949115477423 6009941 240 18130508509444527889 636775 8 18339652127746240230 8863177 126 18410573998432089384 9953998 17 18342175549148097929 999808 66 18341612577645772790 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 557.87 21.29 3.61 1.41 18.51 1.48 0.01 14.22 -6.69 -5.5 0.42 0.94 -0.17 1.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1209.038 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 303.5 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 30 4 68 35 38 60 18 53 12 15 36 24 70 49 55 54 19 31 59 44 46 14 48 29 62 61 2 56 20 40 23 57 27 41 42 7 52 10 67 33 47 25 3 58 39 17 66 9 34 21 51 8 26 16 37 69 45 6 65 5 43 64 63 28 13 22 50 32 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.19 10 0.09 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.54 16 0.12 17 0.1 18 0.62 19 -0.15 2 -0.57 20 -0.01 21 -0.15 22 0.03 23 0.19 24 -0.15 25 -0.15 26 0.16 27 -0.3 28 -0.15 29 0.16 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.37 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.4 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.55 6 -0.9 7 -0.62 8 -0.14 9 0.44 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 11 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 donor 1 5 donor 1 6 cation 1 6 donor 1 7 acceptor 6 16 17 19 21 23 24 rings 6 7 22 25 26 28 29 rings 6 8 10 11 12 13 14 rings 29 0 0 0 0 0 0 0 1 4