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0.1785 1.3071 2.6024 2.3442 1.8342 -1.1676 -1.8228 0.4064 1.7584 -3.3505 -2.8246 -4.3102 -3.7512 -4.4065 -1.8889 -3.0458 -3.556 -2.3883 -1.3411 -0.6321 0.0517 -2.5378 0.687 1.3031 3.6788 2.2527 3.7523 1.6354 -2.3761 -2.819 -1.4623 2.8745 2.4354 1.0782 1.7769 -0.6581 2.1454 -0.2625 0.164 -0.1269 0.2417 0.4748 -0.5817 -0.6738 -0.8044 -0.229 -0.6055 1.2025 -0.5767 -0.178 1.1127 0.1794 0.7902 0.4611 2.6935 -0.9664 -1.3698 1.4874 -0.2823 1.1124 -0.6573 -0.0405 -2.3086 0.0399 -1.8037 1.8577 -0.4567 -2.7248 -1.799 1.187 0.3938 -1.5455 -0.3254 0.0183 -1.697 -1.8277 -0.644 2.4199 -0.9175 -1.3275 0.4896 0.7596 -0.624 0.7376 3.3645 2.8311 3.0547 -1.5423 -2.227 -1.3575 2.3096 -0.8363 -3.051 -0.2527 0.2514 -3.7704 -2.123 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CB7AE200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 156.0638 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.821 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18334858312561561390 10581848 31 18041277673805803789 11828532 37 18337400430273388798 12107698 1 17489309646890966408 12128747 34 18343291588063548481 12156800 1 11609316414674645816 12422481 6 18042101259343287161 12788726 201 16878220866507932676 1361 2 17749115504007112340 14020679 6 17167866391860738979 14114211 68 17822587010064158970 14955137 171 18202284719126786901 15264996 19 17983032058942199144 15297060 5 18041574589337187546 15324884 4 18122080946872043962 15439362 3 17679883762264142828 15840311 113 18201720661351852169 15968369 153 17904484357108357475 16728300 4 14044071226378324468 17492 54 17240492424545842364 19309040 13 17486481879157711044 19315092 285 14780370238579439280 20642791 35 18411133636575303016 21033648 29 18338513157488660906 24771293 8 18262509411554678381 2818148 4 17910398282208403538 3411729 13 18340195371519009353 394071 54 18410568492310649825 4093350 32 17704353285975391540 513532 50 18413670214649535606 5265222 85 17109336321234818076 57527306 92 16877671171492798526 77296 10 17916583284227995375 86090 222 18335979839674563690 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 790.02 17.13 3.78 2.43 25.42 0.18 0.29 0.54 -1.62 -2.06 0.5 -4.04 -0.85 0.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1707.635 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 439.3 Conformer RMSD 7 2010.09.21 1.2 Diverse Conformer ID List 6 2012.02.08 1 34 55 24 49 63 54 36 29 57 62 50 40 43 59 23 51 15 41 14 26 64 46 33 61 56 21 4 39 38 44 16 32 53 10 60 22 65 7 27 35 17 9 45 58 2 47 12 42 20 37 25 11 31 19 28 18 48 13 8 30 52 5 6 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 48 1 -0.18 10 -0.57 11 -0.84 12 -0.62 13 -0.48 14 0.37 15 0.28 17 0.37 18 0.28 19 0.41 2 -0.34 20 -0.15 21 0.2 23 0.12 24 0.57 25 0.16 26 -0.14 3 -0.34 30 0.3 31 -0.15 32 -0.15 33 -0.14 34 -0.14 35 0.18 36 -0.15 37 -0.15 38 1.16 39 1.16 4 -0.34 40 -0.15 41 -0.15 42 -0.15 5 -0.34 51 0.4 52 0.15 53 0.4 54 0.15 6 -0.34 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.34 70 0.15 8 -0.68 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 10 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 3 11 12 19 cation 3 21 27 28 hydrophobe 5 11 14 15 16 17 rings 6 12 19 20 22 23 25 rings 6 26 31 32 33 34 37 rings 6 29 35 36 40 41 42 rings 42 2 2 0 0 0 0 0 1 1