570285 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 8 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 22 25 25 25 26 26 26 28 28 29 29 30 30 31 31 32 11 12 24 25 23 44 23 24 27 11 12 13 10 11 14 12 15 18 19 16 33 17 34 17 23 35 21 36 22 37 21 22 24 38 39 27 40 41 27 28 29 30 42 31 43 32 45 32 46 47 2 2 1 1 1 1 2 2 2 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 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 43 44 45 46 47 -3.6911 -2.6187 3.6437 -8.7637 -9.5729 3.2534 5.2062 -2.6592 -4.9243 -4.6034 -3.6873 -3.1565 -1.2729 -6.2275 -5.5677 -7.2218 -6.8946 -0.9008 -0.2885 1.4285 0.4481 1.0603 -8.6122 2.8349 5.0556 7.2916 5.8003 7.9374 7.9663 9.3321 9.361 10.0438 -6.4356 -5.3161 -7.6709 -1.6355 -0.5395 0.7139 1.789 5.3349 5.2908 7.4247 7.4541 -9.7043 9.8645 9.9157 11.1298 -2.0876 2.1704 -0.4504 -1.2087 0.8404 -2.6727 1.6554 -0.0881 -0.1728 1.0979 -0.9403 1.1631 -0.451 -0.5474 2.0657 0.415 1.7106 -1.773 0.5155 -1.1593 -2.1266 0.1617 0.0759 -1.5279 -0.687 0.5861 0.6039 -0.6027 1.7588 -0.6195 1.7418 0.5527 -1.5548 3.0623 2.4571 -2.546 1.5467 -3.1601 0.9465 -1.056 -1.4133 -1.5364 2.6947 -1.4273 -1.5453 2.6544 0.5395 -0.6372 0.9281 0.0631 -0.8657 -0.3059 0.5189 -0.4359 0.1583 -0.1149 0.3194 -0.2287 0.5048 0.1954 -0.3769 0.5212 -0.1814 0.264 0.4502 -0.0244 0.2658 0.4856 0.0108 -0.4417 0.3015 0.0707 -0.2071 -0.2086 0.0481 -0.4615 0.0493 -0.4604 -0.205 -0.7192 0.8648 0.4156 0.6533 -0.2534 0.6919 -0.1723 1.0631 -0.7143 0.2484 -0.6626 -1.0389 0.2476 -0.6584 -0.2042 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0008B3AD00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.3195 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.974 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17748544831364499155 10050765 1 18048314449638989032 10076449 9 17275105037903873627 10580692 12 18411702046651040878 10904742 90 18412262835724384966 11061554 47 18410005542964461300 11315181 36 18410013230807266921 11456790 92 12468644885634110231 12013929 94 18410576224259714899 12082328 90 16128383640136570545 12089408 11 18412543184875929346 12236239 1 18337107857601818891 12522641 33 18202566168218409734 12664476 115 18410851062219398428 13248334 5 18120374255639206002 14117953 113 18260274053772367844 14118638 360 16056329336739825958 14251764 46 18410011039498278390 14344974 52 17774998042501071512 14394314 77 18339648828526197417 14428016 86 18408888425811259434 15131766 46 14203688669550299054 15183329 4 18343868814756877808 15247644 1 14620799293473433636 15347591 1 18046339739007396029 15461852 350 18060418044776979967 155225 1 18334857216432446852 1577012 14 18335415769141249418 15773216 30 15912780375455841846 15840311 113 18113340817647398132 16758388 162 18260539014884720360 16989713 51 17416678244864247447 1754911 235 18341891896374951021 1818759 1 11383832679727183004 19301679 30 12324502222942520290 19611394 137 17896898735576203259 20105231 36 13470682672940637957 21150785 3 17346598568911342302 21585482 111 18188769427340606365 21591340 7 18407758149406621102 21792961 116 17418098706417782826 232437 2 18413388739303390774 24771293 8 18335145258699282285 24893992 56 18411978096186953122 249057 3 16272203115872660548 306946 40 16733253583375409775 3092352 35 18411133637177384626 335352 9 18412824706991817629 353859 58 17688312289068122118 395649 100 18261392295536834483 4017518 198 16056878049071834895 4073 2 18259708908368640746 4325135 7 18412262835333475142 44280117 145 18196371644514804614 4516262 110 18114174220558013054 45377200 153 15841257251759940143 5028188 123 17275101739943957597 54039377 194 10519983768435839673 5758199 1 18186802478821984754 5937810 71 17703517592935988417 636775 8 18060133293953877007 67123 10 18411981364340547311 99344 41 18412265043527485798 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 612.48 34.77 2.16 0.73 30 0.22 -0.01 -12.99 6.29 0.22 -0.23 -0.32 -0.02 -1.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1367.569 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 323.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 40 36 11 38 19 35 12 7 5 39 28 4 22 34 41 30 27 31 3 18 26 1 9 6 13 21 8 24 37 33 16 25 15 14 17 20 10 29 32 23 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 45 1 -0.57 10 0.09 11 0.54 12 0.54 13 0.12 14 -0.15 15 -0.15 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 0.63 24 0.63 25 0.34 26 0.09 27 0.42 28 -0.15 29 -0.15 3 -0.43 30 -0.15 31 -0.15 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 -0.65 42 0.15 43 0.15 44 0.5 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.57 7 -0.57 8 -0.24 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 4 5 23 anion 5 8 9 10 11 12 rings 6 13 18 19 20 21 22 rings 6 26 28 29 30 31 32 rings 6 9 10 14 15 16 17 rings 32 0 0 0 0 0 0 0 1 2