49853271 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 17 9 9 9 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 2 3 4 5 5 5 6 6 7 7 8 8 8 10 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 23 23 24 24 25 25 26 27 28 28 29 27 22 22 22 9 13 32 9 11 10 11 9 10 16 17 12 14 18 15 30 31 19 22 23 24 20 33 21 34 25 35 26 36 21 37 38 27 39 28 40 26 41 42 29 29 43 44 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 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 4.9115 1.7598 -0.2969 1.2771 -0.6994 -0.4799 -2.2293 -2.4921 -1.2373 -2.9599 -1.0293 -0.2532 0.5786 0.6451 1.6712 -3.2646 -4.2119 -0.4109 1.386 -4.5122 -4.9861 0.8408 2.6681 1.6873 0.3299 1.2284 3.6812 2.7006 3.6975 0.7305 0.6284 -1.0381 -2.9409 -4.6056 -1.1067 2.0922 -5.1135 -5.9593 2.6545 0.9222 0.2073 1.8052 2.7141 4.4808 0.4289 -2.3877 -1.6897 -0.5604 2.4128 0.0949 -1.1598 1.2012 1.1976 -0.0392 -1.0319 -2.2362 2.4903 -2.6343 2.5511 2.3665 -0.0752 -3.0089 -3.8052 2.3014 1.079 -1.8314 1.5757 3.5831 -4.1799 -4.5781 1.6321 3.6394 2.6639 1.6686 3.4078 3.2693 3.3389 -1.0196 -2.7133 -4.1365 3.1983 1.0194 0.77 4.3548 -4.7817 -5.4898 4.4436 2.7207 -0.0786 -2.4324 -2.3324 -1.3573 1.3224 0.9825 -0.1003 0.228 0.8307 -0.2357 0.5014 0.6431 1.9517 -0.3469 0.9206 0.081 -0.8447 1.7935 -0.1863 -0.5315 -0.9947 -1.593 0.902 -0.0179 1.9541 0.9642 -0.055 -0.975 -0.9935 2.6625 2.5514 0.9007 0.438 -1.2158 2.5754 -0.9425 -0.6447 -1.4734 1.6324 -0.0127 2.8499 1.0896 -1.7048 -1.7449 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 02F8B35700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.6977 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.695 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18342741784335756705 10764073 3 17692571039721549195 107951 10 18190458448872019179 11045515 52 17471004779479414561 11370993 70 18337953497037583253 11578080 2 17679283184391767677 12160290 23 17623562455919960137 12788726 201 17394718922918473371 133893 2 18197784302012544137 14114207 22 18116418251461181418 20567600 347 18341603858793628917 20642791 239 17977684017103918229 20775438 99 16902962386688932973 20905425 154 17839169719737183202 21133410 230 17899450676326752450 2132832 1 16888647316135834898 21860390 5 18194383516457561015 22907989 373 17689161527236113005 23366157 5 18190449481644969553 25265897 201 17684408256569772244 3298306 158 18342452673022309149 340366 18 18041844038252846140 35225 105 17682940438605387358 4058900 60 18335717021772743940 4066623 53 17396117068329771485 469060 322 15965955382036911954 57527585 103 17907062535607343794 59755656 215 18339632456573886887 6138700 20 18341611456949438986 7471813 234 17470448430527139282 81228 2 16902121268899033593 9981440 41 18335136535493701099 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 561.91 7.1 6.3 1.76 2.09 5.6 -0.3 -7.95 -2.5 -2.82 1.47 -0.39 0.92 0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1243.254 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 302.1 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 63 56 50 49 90 77 36 59 74 85 53 9 37 69 22 89 83 57 29 5 91 41 31 88 26 46 6 76 93 25 60 48 24 11 64 21 68 16 32 73 65 12 52 47 4 81 39 61 62 18 86 28 20 82 71 2 79 14 55 33 40 42 38 70 30 17 92 84 13 51 8 72 80 67 58 19 75 54 10 44 35 34 15 43 78 7 3 87 45 27 66 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.18 10 0.31 11 0.62 13 0.51 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 1.16 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 28 -0.15 29 -0.15 3 -0.34 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.87 6 -0.62 7 -0.62 9 0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 5 donor 3 5 6 9 cation 3 6 7 11 cation 6 12 14 18 19 25 26 rings 6 15 23 24 27 28 29 rings 6 6 7 8 9 10 11 rings 6 8 10 16 17 20 21 rings 29 0 0 0 0 0 0 0 1 3