1928753 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 17 8 8 7 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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 25 25 27 27 28 28 29 29 30 30 31 31 31 32 33 33 33 26 21 31 24 33 8 9 12 10 11 13 12 19 15 19 10 34 35 11 36 37 38 39 40 41 14 16 17 15 18 20 22 42 23 43 21 44 25 24 45 24 26 46 26 47 27 28 29 48 30 49 32 50 32 51 52 53 54 55 56 57 58 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8.5192 -2.8484 -5.3045 0.5685 3.1932 -0.7385 -3.1359 1.2897 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-0.701 0.6704 -0.7181 0.6532 -1.3463 -0.041 1.0871 -1.3943 -1.7921 2.3163 1.304 -0.5422 -1.7035 2.4326 1.835 -1.7634 1.9441 0.1428 -0.2256 -2.113 1.5774 -1.2468 1.2291 -1.2604 1.182 -1.2727 -1.8122 -1.9632 -0.0542 0.9551 1.5991 1.6922 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001D6E3100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 148.3735 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.928 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18266178328045119030 10290309 65 18053110514494623201 10319688 45 18339641247586386799 10411042 1 18337952423938979851 10595046 47 18333448738681399402 10675989 125 17188408266364507504 10937287 8 17834395622816731417 11049842 53 17691668005678115754 11056379 131 18339930324644506158 11059845 2 17832678216478319442 11477941 20 18270676610233224732 12107183 9 17685202882113423978 12236239 1 17749384884329893962 12788726 201 18334007285575963403 13690498 29 18342175592092430886 13911987 19 18119229694235924093 14068700 675 18261394519907167004 14512766 119 18263365798781393100 14784336 7 17974581487543588940 14790565 3 17690280409034920984 14856354 85 18339646758172424454 15198563 99 18411698790316835973 15400415 2 17834393415795268424 15419008 47 18059575840904025200 15684970 41 17901378223263053019 15705408 1 17761765569994266629 15876981 60 18334580156872164212 15968369 26 17253699989925719733 16087824 20 18410292485765933205 16992828 155 17532932697614311956 18393751 57 17832997044475353649 19304144 158 18273208708840780532 19427546 20 18335983086353776165 20101258 96 18411142475976895953 21033650 10 18190767275002616502 21120745 212 18408325488468842641 21133410 221 17483911070769514216 21796203 349 17902543650365804731 21927370 108 18265634224001823003 23559900 14 18268983348845565459 23729398 52 17757843603755666701 23729417 116 18264765640233702239 23929065 36 18339342124884164168 249057 25 17894353272733997124 283562 15 18260547809912417819 335352 9 18410287056780331927 3418910 222 18265062508394871724 4144715 1 18266465304816647426 4409770 3 18336538318973334741 5219985 13 17979350863525211964 550186 7 18200594696265801870 550186 72 18339358682078509700 58083652 198 18190750919793397507 6058803 2 18042676205451706898 6523845 18 17334251959738965397 6673363 416 18265909132685785348 6677587 24 15293748581719537437 6700243 42 17985578678221208532 6898599 12 18336263423438564068 7808743 9 18193835942809189632 9555976 147 18192412105795604266 9849439 229 17834394523231679397 9962374 69 18053105318545544443 9981440 41 17832710071939978169 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 649.33 15.64 7.96 1.11 36.46 11.22 0.09 -5.15 -1.01 -17.92 -0.74 0.74 -0.36 -0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1419.266 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 353.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 12 7 4 16 8 5 17 3 19 15 6 2 10 20 11 13 14 18 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 42 1 -0.18 10 0.37 11 0.37 12 0.41 13 0.1 15 0.31 16 -0.15 17 -0.15 18 -0.15 19 0.62 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 0.08 26 0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.28 32 -0.15 33 0.28 4 -0.84 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 55 0.15 6 -0.62 7 -0.62 8 0.37 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 2 acceptor 1 3 acceptor 1 5 cation 3 4 6 12 cation 3 6 7 19 cation 6 13 16 17 22 23 26 rings 6 14 15 18 20 21 24 rings 6 25 27 28 29 30 32 rings 6 4 5 8 9 10 11 rings 6 6 7 12 14 15 19 rings 33 0 0 0 0 0 0 0 1 1