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openeye.com 2012.11.26 68.1101 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.83 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18190460459935702389 10411042 1 18337955722879785169 10670039 82 17458058253347845717 10835480 77 18411414017322543752 11315181 36 18413390916799387200 11497681 19 18267020746750114319 11524674 6 16917069988414748343 11578080 2 16879610589576812551 12516196 113 18202561757814003728 12645989 146 18269273624827801399 12954195 1 18409164399172221337 13540713 4 18340188787271562001 13668630 136 18272091582935289598 13673619 4 18410858793292049265 13685833 64 18343866628154222210 13690498 29 18334571352399761695 13782708 43 18410572919999574723 14178184 131 17988639765443081279 14294032 229 17314497155568314533 14347332 77 18410289238116542675 14790565 3 17402898821821666193 15082195 135 17751649981499478372 15183329 4 17822289059613447584 15198563 99 17749653166042187901 15419008 91 18267845269266890640 18603816 31 17274252972570580559 18608769 82 18411136961007077755 18643901 69 18333450954826144607 18681886 176 18409443705116633680 2026 5 18343585127129185606 21033650 10 17386283199460285525 21049683 271 18341334487689789088 21150785 3 16950281823267427686 21267235 1 18409731794063314211 21623969 137 17847065467545268422 21682296 61 18341335573862106715 21756936 100 15792018822707063005 22393880 68 18261382339332565777 23081809 10 16515676707301030720 23198884 109 16877947113892527384 23522609 53 18052574133067568129 23559900 14 18341604924209905816 23576562 1 17894348895398257205 24771750 20 18194971970876988684 255183 451 18335701705903392981 3004659 81 18260829285574677040 312425 54 13110966422632135492 335352 9 18411133598717715133 3383291 50 18411134770690282594 3411729 13 9511469914194496360 4046055 25 18115028494560272940 4073 2 18187089473095252682 4098825 35 18259987085116020124 439807 62 18409171042721970974 465052 167 18059859476375853268 5104073 3 18201998845919430201 5718773 13 18341612663165849455 57527295 17 17967808306388762593 59682541 35 18060127749219221354 636775 8 18409738382427686374 6691757 9 14836116668008737325 999808 66 18411704296274998143 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 547.53 22.8 3.33 0.9 31.25 0.1 0.27 17.25 3.77 -4.97 -0.15 -0.54 -0.44 2.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1184.698 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 305.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 61 28 39 53 41 44 33 50 42 27 58 20 23 24 48 49 64 9 14 29 16 66 38 47 22 15 6 57 35 26 56 67 37 46 32 30 12 13 52 59 34 51 60 21 45 31 65 62 69 11 63 55 68 5 36 43 25 8 40 54 17 2 10 4 19 3 18 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.08 10 -0.14 11 0.12 14 -0.15 15 -0.15 16 0.57 17 0.05 18 -0.15 19 0.06 2 -0.57 20 0.17 22 -0.11 23 0.44 24 0.71 25 0.05 26 -0.15 27 -0.15 28 -0.01 3 -0.28 37 0.15 38 0.15 39 0.15 4 -0.57 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.48 6 -0.57 7 -0.49 8 0.14 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 3 8 12 13 hydrophobe 5 1 6 20 22 23 rings 5 3 25 26 27 28 rings 5 5 8 9 10 11 rings 6 10 11 14 15 17 18 rings 28 0 0 0 0 0 0 0 1 3