51958066 -OEChem-04262419513D 44 46 0 0 0 0 0 0 0999 V2000 2.9793 -1.4002 1.1400 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1273 1.0379 -0.8047 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5955 -1.1174 -0.1805 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3936 3.1305 0.5430 O 0 5 0 0 0 0 0 0 0 0 0 0 0.3786 4.4772 0.0182 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 0.1539 -0.9160 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1784 0.1779 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4624 -1.3689 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2402 -1.1994 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2603 -0.4743 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8494 -0.4460 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5394 -0.9383 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3908 -0.1025 -0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4598 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2077 -0.8736 1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1061 -1.7793 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5966 -0.7888 1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4949 -1.6947 -1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1072 0.1854 1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9125 0.5335 -1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8038 -1.2904 1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5501 0.3972 -1.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9348 -0.7821 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8119 0.0510 -0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7632 2.1878 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1736 3.3835 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4083 0.9456 0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3692 -2.4056 0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7203 -0.5520 2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5391 -2.1687 -1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1611 -0.4097 1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9910 -2.0157 -2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8953 -0.5675 1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5767 1.1647 1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5620 -0.0661 2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6911 -0.2045 -1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3755 1.5228 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2214 0.5270 -2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9074 -1.9403 1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4656 1.0488 -2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9230 -1.0422 0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7029 0.4368 -1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7965 2.4696 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7079 1.7756 1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 25 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 26 1 0 0 0 0 5 26 2 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 27 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 12 21 2 0 0 0 0 13 22 2 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M CHG 1 4 -1 M END > 51958066 > 0.8 > 1 44 18 78 67 57 29 81 71 47 72 46 65 19 50 56 76 69 60 52 80 84 68 15 70 79 58 33 41 17 42 63 40 61 25 9 55 45 24 73 62 35 64 38 51 75 83 34 20 27 59 5 23 7 31 39 43 49 82 14 10 6 77 54 11 21 37 12 74 48 36 4 3 53 26 28 16 8 32 66 30 2 13 22 > 33 1 -0.08 10 0.33 11 0.15 12 0.04 13 0.23 14 -0.18 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.33 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.12 26 0.91 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 5 -0.9 6 -0.57 7 0.28 8 0.03 9 0.08 > 7 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 5 26 anion 3 7 19 20 hydrophobe 5 1 6 10 12 13 rings 6 12 13 21 22 23 24 rings 6 8 9 15 16 17 18 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0318D13200000001 > 77.822 > 45.797 > 10050765 1 18051975020142998799 102385 1 17693663614681515095 10906281 52 18337690658013380459 10940486 97 17916298531648224695 11135609 187 17606978453936696340 11646440 116 18341902887539029537 12166972 35 17822293509046722348 12236239 1 18409729586055102058 12516196 113 18410572911684239146 12788726 201 18335133142701522362 13533116 47 18187078430724343866 13590594 115 18409731759909986233 13899415 154 18336552693548366522 14028597 1 17895188844686766058 14068700 675 18060135462136842745 14251752 14 18113613465474681335 14251764 18 18113338626534159839 14294032 229 18196945365887592632 14347332 77 18268153068198047590 14464042 87 18334860502551608304 14849402 71 18262527030106631997 15183329 4 18411697686620763287 15276724 80 18412262835513420972 15439362 3 18050003599615025960 15849732 13 17917991698404035127 16087824 20 18339643314262747805 16992727 255 18042399128527067965 17980427 23 17203342130014606281 18006028 8 18411134736092166420 18336668 15 18259991453171801613 19301679 30 18337956662676562578 200 152 18186798085154882182 20642791 35 18268715090311867188 20832881 197 18334293197068767433 21236236 1 18338517443407228785 21267235 1 17749107756471776178 21285901 2 17988374667339284446 21304253 13 18272651263748932609 21365058 27 11169913862170171265 21641784 216 18114195103263753708 21792934 111 18337095814165471944 21792961 116 18114453462309725694 23402539 116 18272930539781424502 23559900 14 16343415197874339115 23576562 1 18267296724511480671 24771293 8 18057308695314849640 249057 3 18272647987722711271 3009799 131 18409165515140927819 314173 85 18342466945467600606 335352 9 18411980278547265055 345986 75 17970045795519149482 4073 2 16153717565209943274 4098825 35 16950281806108436935 4258327 124 11023240188246870554 4340502 62 10665222653385152056 5171179 24 18199733886036227713 6009941 240 17095246908441325371 6081469 158 17489591125566480422 6086070 43 18265314245117725791 6328613 192 18410296951261004685 7164475 11 18337956684815296542 7226269 152 18334011670963892625 > 520.18 17.93 2.94 1.22 2.64 4.78 0.03 -4.56 0.82 0.67 -0.43 0.38 -0.21 -1 > 1090.315 > 295 > 2 5 10 $$$$