4452897 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 16 8 8 8 8 8 7 7 7 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 5 -1 9 1 1 1 2 2 3 4 5 6 7 7 7 8 8 9 10 10 11 13 13 13 14 14 15 15 16 17 18 18 19 19 19 20 20 20 23 24 25 25 26 26 27 27 28 29 29 11 12 23 24 22 21 9 9 10 12 13 12 21 16 11 14 15 18 30 31 17 32 16 33 17 34 29 35 21 22 24 22 23 25 26 36 27 37 28 38 28 39 40 41 42 1 1 1 1 2 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 2 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 -0.8772 3.6398 2.5316 1.4113 -6.5145 -5.2875 -1.5432 0.585 -5.4825 -2.6004 -2.4194 -0.5208 -1.5928 -3.7566 -3.3523 -4.5053 -4.7063 -0.9561 2.3486 3.8052 1.4009 2.8635 4.1458 2.7624 4.3514 5.0357 5.241 5.5825 -1.5898 -1.0118 -2.6056 -3.9524 -3.1649 -5.5981 0.0884 2.4479 4.0983 5.3069 5.6692 6.2755 -1.0697 -2.6287 -0.6734 -1.9927 1.7863 0.3582 -1.8358 -3.3287 1.6808 1.5208 -2.157 0.8216 -0.5039 1.0626 3.079 1.1447 -1.5001 -1.1634 0.1498 3.2358 -0.0013 -0.1415 0.6376 0.6537 -1.4279 -1.2414 0.3815 -2.1968 -0.3905 -1.6763 3.7182 3.6716 3.495 2.1477 -2.5082 0.4358 2.9515 -1.8145 1.3799 -3.1987 0.0106 -2.2729 3.8132 4.0254 -1.4418 -0.9378 0.1408 -3.5269 1.2956 0.254 -0.4829 -1.6684 0.6581 -0.1333 -0.5685 -1.1906 -0.1014 0.571 -0.321 0.3853 0.8282 1.242 -1.403 0.6295 -2.3329 -0.1807 0.2068 -1.6842 1.8041 0.9574 2.5527 2.1305 2.3172 -0.8195 -0.1448 0.9338 -0.6788 1.3815 1.3426 -2.5472 2.1494 0.6363 3.4669 2.7169 3.2641 2.2738 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0043F22100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.8675 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.145 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 17822855273837478966 10074138 170 18127418852370455313 10319926 262 18129384812976830774 11135609 201 13829553401889583246 11135926 11 14419289542619344974 1200032 147 10807390670450354551 12166972 35 17530963613642335839 12342043 65 17201388202888125175 12363563 72 16226046639898538908 12549972 3 16912867452523895060 12596602 18 18260258634444032240 12633257 1 17703501198776195710 12892183 10 18129654198021302462 12895837 130 10807064098775998106 13583140 156 17844509034280500084 13965767 371 16343699950300837132 14114206 34 13984934057343855796 14178342 30 18194966240709243636 14537116 161 11386632066998398623 14765038 42 15697135500862961232 14848178 5 17894343410656018627 14950920 106 18268128895799910914 15131766 46 15051147031227937650 15188451 53 18260540134985110051 15342168 16 14476955670961368012 15475509 35 17828775276522601379 17349148 13 17748833990069604179 1813 80 17530401729009349806 19315092 285 17749654252067799240 1979834 28 17275117149294858383 20693207 138 13552061917151530381 20775438 99 13480555298877343099 21033648 29 16558484019559659691 21304303 282 17904746797006381469 21344244 78 17273712030002346011 21756936 100 12894774991791132830 21792934 111 18272658905624055555 22122407 14 14404359248097021995 23559900 14 17915199952007162133 244849 19 16914549743985136829 2838139 119 11023809696562299650 3004659 81 18041293139834830223 312425 83 8501785130500494522 3380486 145 17774704434031344645 345986 75 18409740577229294865 3472631 163 11600003262611956963 3729539 64 13190611694641902281 38570 142 13326578501176060886 3886686 26 17689716359616961659 392239 28 18342450430975463066 44062 13 16878213174347722919 474 4 14261345834685204566 484985 159 17608632930560921708 50009960 94 17977082872070241771 5104073 3 18413108359601506233 57724786 102 14836397048053610370 66674814 147 17095519565718647034 7288768 16 14620502467555469582 7970288 3 17313097532177609514 9981440 41 16698901424823495532 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 556.37 13.04 3.42 2.5 1.33 1.95 0.87 -11.12 -10.33 4.03 -1.75 -2.64 0.28 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1220.89 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 302.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 21 34 19 24 9 3 18 17 30 4 29 2 28 12 23 20 16 6 25 14 5 22 26 33 10 8 31 32 7 27 11 15 13 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 40 1 -0.24 10 0.1 11 0.1 12 0.64 13 0.51 14 -0.15 15 -0.15 16 0.13 17 -0.15 18 -0.29 19 0.03 2 -0.16 20 0.09 21 0.77 22 0.47 23 0.08 24 -0.07 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.3 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.52 6 -0.52 7 -0.52 8 -0.66 9 0.91 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 2012.02.08 13 1 19 anion 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 8 donor 5 1 7 10 11 12 rings 6 10 11 14 15 16 17 rings 6 2 19 20 22 23 24 rings 6 20 23 25 26 27 28 rings 29 0 0 0 0 0 0 0 1 1