853 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 53 53 53 53 8 8 8 8 7 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 2 3 4 5 5 6 6 7 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 15 15 19 19 20 20 21 21 22 23 16 17 22 23 15 19 18 34 18 24 35 11 30 31 11 12 25 26 18 27 13 14 17 28 16 29 16 17 20 21 23 32 22 33 24 24 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 11 9 10 18 27 3 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 0.1452 0.6345 6.5938 1.8753 1.4386 -3.1973 -5.3925 4.9106 -5.6915 -4.0747 -4.3722 -2.5993 -1.8409 -2.0345 0.1051 -0.6726 -0.4789 -4.4013 2.309 1.8003 3.6684 4.546 2.678 4.0508 -4.6169 -4.4437 -3.6421 -2.3087 -2.6525 -5.7069 -6.3932 0.7429 4.0319 -3.2272 5.8178 -0.7053 -2.5381 -0.2308 3.3282 -1.8028 2.1687 1.8411 2.3604 0.6274 -0.8502 0.5797 -1.106 -1.5826 -0.8577 -1.5723 -1.0925 -1.8173 1.5715 -0.7595 0.4553 -0.9537 0.0989 1.508 1.3298 -1.0714 -1.5822 0.9223 -1.7662 -0.4861 0.0091 0.2599 0.6439 -1.9213 2.8166 2.0549 -3.2376 2.5635 -0.417 1.1084 -0.4825 -0.588 -1.0565 0.5429 1.3866 0.2832 0.7603 0.078 1.1344 -1.1621 -0.2973 -1.3511 0.9454 -0.3899 -0.2264 0.2002 -0.4012 -0.1417 0.4597 0.2887 -0.6465 1.0154 1.5026 2.0985 -1.9756 2.1972 0.7443 0.3486 -0.7372 -1.3239 0.3706 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000035500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.1213 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.029 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17972020454226175149 10165383 225 17821449036861445606 11763715 3 17471026138046452902 12236239 1 17275388733400249318 12596602 18 15575007199035956725 12633257 1 17532081877339828372 12788726 201 18340488838556113544 13103583 49 14562539453324235261 13149001 5 14763768866809010175 13402501 40 18410011026814479673 13544653 18 10953457423209286075 13583140 156 18341904021015457815 14178342 30 17313396646970055083 14279260 333 18267584616480950198 14466204 15 18410004417175816040 14739800 52 18189041024102662321 14790565 3 17476356579952448112 15209294 21 18040152899084926639 15238133 3 18336271214946673060 15295992 7 18336552736593030810 15475509 84 17393590398934442025 19930381 70 16540721743418384467 20511986 3 17274528937135248482 20723712 36 16950291693097110135 20739085 24 16733550386167979931 21033648 29 17967251983986635417 21279426 13 18411422804603305772 21475661 188 18408880758920368937 21709351 56 18059853999527796454 23227448 37 18342173418791402519 23402539 116 13686303469699040046 23419403 2 15232405212402377214 2838139 119 18202561757112565429 3633792 109 16128109840909898686 392239 28 18115322171491014203 4325135 7 17917712418720095415 469060 322 16038015166439979194 5081480 168 16626901018507262189 57724786 102 18190179169473319340 5895379 119 17626098646792599121 5951187 136 17262998057789407189 59755656 520 18186519920991730690 633830 44 18335411413828035878 9981440 41 16905225185950760776 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 513.19 11.91 3.12 2.21 1.02 1.94 -1.06 6.08 0.27 0.34 1.7 -0.58 -1.27 1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1008.296 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 318.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 23 19 27 28 14 20 24 15 9 13 22 25 12 8 10 11 26 18 21 3 7 4 6 5 17 16 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.08 10 0.14 11 0.33 12 -0.14 13 -0.15 14 -0.15 15 0.08 16 0.08 17 0.08 18 0.66 19 0.08 2 -0.08 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.08 28 0.15 29 0.15 3 -0.08 30 0.36 31 0.36 32 0.15 33 0.15 34 0.5 35 0.45 4 -0.08 5 -0.17 6 -0.65 7 -0.57 8 -0.53 9 -0.99 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 cation 1 9 donor 3 6 7 18 anion 6 12 13 14 15 16 17 rings 6 19 20 21 22 23 24 rings 24 1 0 1 0 0 0 0 1 2