5362065 -OEChem-04232404453D 45 47 0 1 0 0 0 0 0999 V2000 1.2677 -2.0984 -1.6772 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7972 -2.3528 0.1605 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 0.2225 2.3431 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 -0.1624 1.8941 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5751 1.4208 0.2448 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6561 -0.0409 2.3015 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4479 1.9893 -0.0332 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0579 5.1208 -1.0733 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7858 3.5080 0.2959 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3244 -1.0514 0.5215 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7414 -1.0612 0.3955 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6759 1.3767 -0.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0331 -0.0475 -0.7249 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1849 -0.7317 -1.4264 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5565 -2.2103 0.1024 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4316 -1.6758 1.0149 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4887 -0.6447 1.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5056 -0.6827 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0496 -2.1351 -2.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9048 -1.1940 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2928 0.3269 0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6577 -0.3095 1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1772 -0.9029 -1.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7822 0.2174 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3164 -0.8066 -1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0157 -0.5511 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2465 -1.7880 0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0226 -0.9126 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4154 3.2427 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1106 3.9346 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 -3.1569 0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1399 -2.3871 1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9058 -1.1843 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1225 -1.8725 -3.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4137 -3.1625 -1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1807 -0.7462 -2.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2353 -0.5753 -1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4069 -0.9879 -0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1635 0.4782 2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6101 -2.3784 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5027 3.0834 -1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2330 3.8723 -0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9245 -1.4262 -1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3586 0.1046 -1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7851 5.5940 -0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 17 2 0 0 0 0 4 21 1 0 0 0 0 4 39 1 0 0 0 0 5 21 2 0 0 0 0 6 22 2 0 0 0 0 7 12 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 45 1 0 0 0 0 9 30 2 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 11 33 1 0 0 0 0 12 24 2 0 0 0 0 13 26 1 0 0 0 0 13 28 2 0 0 0 0 14 28 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 36 1 0 0 0 0 24 26 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 26 27 2 0 0 0 0 27 40 1 0 0 0 0 29 30 1 0 0 0 0 29 41 1 0 0 0 0 29 42 1 0 0 0 0 M END > 5362065 > 1 > 1 32 28 20 27 8 26 23 12 13 33 25 3 7 31 15 16 14 24 19 2 17 9 22 6 29 18 5 30 21 4 11 10 > 39 1 -0.45 10 -0.39 11 -0.65 12 -0.51 13 -0.57 14 -0.88 15 0.44 16 0.28 17 0.58 18 0.12 19 0.37 2 -0.08 20 -0.14 21 0.71 22 0.63 23 -0.15 24 0.54 25 -0.3 26 0.14 27 -0.11 28 0.46 29 0.34 3 -0.57 30 0.66 33 0.37 36 0.15 37 0.15 38 0.15 39 0.5 4 -0.65 40 0.15 43 0.4 44 0.4 45 0.5 5 -0.57 6 -0.57 7 -0.22 8 -0.65 9 -0.57 > 9.6 > 16 1 11 donor 1 12 acceptor 1 14 donor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 acceptor 3 13 14 28 cation 3 4 5 21 anion 3 8 9 30 anion 4 10 15 16 17 rings 5 2 13 26 27 28 rings 6 1 10 15 18 19 20 rings > 30 > 2 > 0 > 1 > 0 > 0 > 1 > 4 > 0051D19100000001 > 68.9138 > 81.57 > 10498660 4 18263078821138711413 10670039 82 18260838042907161036 12156800 1 14782032798718167661 12236239 1 14620798219209681011 12788726 201 18041840597978182665 1361 2 18270679895234437365 13782708 43 17988368070349262510 14725015 67 18335968823310867848 14790565 3 17617089206230723517 14840074 17 17988923405446311967 15475509 8 18341053996328439749 15664445 248 18409727374557790739 15961568 22 18336267933486618676 167882 2 17973443501514229141 17492 54 18189909780075682396 1813 80 18342460344329576975 20511986 3 16226318313628615055 21285901 2 18272089375089685476 21344244 246 18051136083922082461 235170 7 18129943369162910230 23522609 53 15553064297194340451 23557571 272 18339931415344438687 23559900 14 18337944719062673321 24771750 20 17825682320232838517 3298306 158 17756718794279998093 4017518 198 17548703332304915772 46194498 28 18202569467090104028 532947 4 18118685658901508345 54039377 194 15123522372011758206 6287921 2 17986663973027452241 6669772 16 17762631976419864981 6913067 236 18271798012787529898 7399639 24 18130213887931100202 > 559.09 13.68 4.02 1.84 9.09 7.36 -0.33 -8.37 5.02 0.81 1.78 -1.39 -0.49 1.37 > 1167.78 > 318 > 2 5 10 $$$$