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Software 2019.06.18 82.5932 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.155 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18335427837598171529 10940486 97 18343590637776889033 11069576 57 17694765720859987047 11093857 51 17039197954664985728 11477941 20 18411146840233121374 11763715 3 18336845147042027286 12788726 201 18116156567430085682 13009979 54 18059582455190960931 13540713 5 17913786169945110291 13690498 29 18341336604755192590 13757389 114 18268436728516221421 13761468 95 17391073634510022414 13911987 19 17900813860655689989 14114206 34 17894622639138194827 14114211 68 16899896389772626344 14415361 349 18058720454674320670 14790565 3 17687750441432932568 14955137 171 18262257576495171435 15064981 113 17689992341900129158 15297060 5 17404298500408642416 15705408 1 18192997238722521900 15878777 1 17463089571243447786 15968369 26 17685494647614984148 16628084 112 18265896843893606603 16994733 274 14273741703392238317 20775438 99 17764823161364961109 21033650 10 17756460092000508310 21796203 349 17902836017315456187 23576562 1 18336823191448343199 25019877 29 17835249943272529309 255183 451 18198060481168484695 3380486 145 18337126600179768120 4280585 95 18339350959537231986 46194498 28 17686869002922712287 57527358 35 15910754027192843801 6058803 2 17984436393351838499 6700243 42 17842871895942772550 70251023 43 18194963165433967131 9981440 41 17543068979134898152 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 662.17 11.06 9.23 1.66 19.42 12.28 -0.15 -15.86 -4.5 -8.53 -6.34 -0.42 -1.27 -1.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1409.387 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 371.6 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 3 36 60 58 50 31 74 15 54 68 11 33 49 6 52 47 48 27 16 21 78 57 62 73 22 56 38 51 18 35 34 64 75 67 5 13 76 46 30 32 29 1 61 42 72 71 19 17 66 65 69 10 44 8 20 9 63 7 43 53 77 24 70 40 55 28 45 12 37 59 41 26 2 14 39 25 23 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.68 10 0.21 11 -0.16 12 0.3 13 -0.33 14 0.27 15 0.48 18 -0.15 2 -0.57 21 0.28 24 0.69 26 -0.15 27 0.26 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.3 34 0.28 4 -0.69 5 -0.66 57 0.15 6 0.05 61 0.15 62 0.15 63 0.37 64 0.4 7 -0.73 8 0.16 9 0.21 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 7 donor 3 31 32 33 hydrophobe 4 4 8 9 10 rings 5 6 11 13 17 18 rings 6 16 19 20 22 23 25 rings 6 17 18 26 28 29 30 rings 6 5 8 11 12 13 15 rings 34 1 0 1 0 0 0 0 1 2