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0.5386 1.7026 -0.057 0.455 0.1079 0.1692 0.4723 0.5094 -0.164 0.7583 -1.0533 -0.7138 -1.5871 -1.409 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 035F8B7800000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 142.9937 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.852 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18338235943610007369 10165383 225 18261115235717653228 10369192 42 18334857272541426436 10411042 1 17834675994472695890 10595046 47 18412824673444371625 10835480 77 18335132073872220541 11135926 11 18411407419286893703 11421498 54 17988929950554328608 11719270 70 18411974763519392506 12107183 9 17694227669216712817 12236239 1 17988925582683727785 12730499 353 18408609166647452370 12788726 201 17346607348505172953 12925494 130 18339071593901939481 13009979 54 17414715363252646730 13533116 47 18342454786657960771 1361 2 18409730694187780515 13692114 37 18123177159163102675 13782708 43 17386000603185504594 13785724 45 17767692650411614103 14790565 3 18123188171559047327 15250474 111 18272071821881003455 15840311 113 18191032201913810881 16126227 98 18121500417348441244 16728300 4 17462249536560949256 16990366 60 18046908173799033874 16992752 21 17690285903000147958 16993438 75 17974009749813104771 17349148 13 14129058093585012473 17492 89 18268710498606660499 17844677 252 18339647737793505113 1813 80 17625827063437495814 19315958 150 18408609146253842587 19319366 153 18201711898837495626 19427546 62 18337673143205137410 20775438 99 17543306554924400645 21033648 29 18125712629256748072 21049683 271 18190751843201128486 21065198 57 18338796694371264143 21197605 99 18263648514650490363 23559900 14 18194959643856144515 23845131 108 18263359346943857530 239999 70 18201163169663716798 255183 451 17984989193480673998 335352 9 18337677512252689324 350125 39 18263926720982176968 4015057 19 18266724806840729685 4073 2 18187652410074120859 4144715 1 18261682455068987617 474 4 18411417340935822720 5104073 3 18260831445853309921 5309563 4 17907296555137531718 6669772 16 18343590668253637014 6695519 79 18127987505671077099 6697151 62 17760338034471382791 7970288 3 17617939128281339395 9658208 31 18055350495201920720 9777508 108 17836358629245328618 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 587.59 14.78 5.58 0.9 18.1 5.17 -0.15 -6.56 0.14 -8.71 -0.81 0.11 0.01 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1271.06 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 325.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 3 46 27 36 41 47 16 42 44 11 37 9 25 45 43 20 15 18 39 28 2 26 17 24 38 4 32 35 22 31 40 13 8 14 34 33 1 29 23 7 21 19 12 6 5 10 30 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 40 1 -0.18 10 -0.2 11 0.59 12 0.41 13 0.37 14 0.37 15 0.37 16 0.37 18 0.31 19 0.1 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.18 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 0.28 31 0.1 32 0.1 33 0.1 34 0.1 35 0.1 4 -0.84 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 6 -0.84 7 -0.62 8 -0.07 9 -0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 2 acceptor 1 3 acceptor 1 6 cation 3 4 5 12 cation 3 5 7 11 cation 6 17 18 20 21 22 23 rings 6 19 24 25 26 27 28 rings 6 4 6 13 14 15 16 rings 6 5 7 11 12 17 18 rings 30 0 0 0 0 0 0 0 1 1