60194026 -OEChem-05072403503D 59 63 0 1 0 0 0 0 0999 V2000 -3.4833 -2.9588 0.0859 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8365 2.3255 -1.8048 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7226 -3.2239 1.6676 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1175 4.8248 0.7179 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4707 -2.2076 0.0328 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5903 -0.9072 -0.5732 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0633 2.4695 -0.2136 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1478 -1.0756 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2323 -1.8526 0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1017 -1.6800 -1.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 -1.5370 -1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 0.4707 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6975 0.5783 -0.6398 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3339 1.1478 -0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6677 -1.0645 0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5316 -1.7317 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9024 1.3867 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4731 -0.5877 2.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3431 -1.7790 1.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2904 2.6439 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3088 1.0224 -1.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5870 -2.8391 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2956 1.3063 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6741 -3.0310 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0069 3.8155 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0227 2.4709 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3866 3.7061 0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8692 -3.7383 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9771 -4.0145 -0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 6.0601 0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3846 -1.2585 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3818 -2.7273 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9126 -2.4754 -1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8232 -0.9775 -1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4806 -1.2191 -2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5369 -2.6286 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3296 0.9303 0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3199 -0.4775 0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9581 0.3360 2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5170 -0.7617 2.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9761 -2.7465 2.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4141 -1.6550 2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7516 3.2093 -0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1363 0.3638 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5763 1.0301 -2.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8187 0.3566 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9766 -2.0515 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2739 -3.6222 -1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4537 4.7447 0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 2.4006 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2258 2.5863 -2.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2790 -3.1344 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5555 -4.6931 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6167 -4.6544 -1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8157 -4.5215 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3491 -3.0820 -1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1432 6.8423 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6859 6.0650 1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9471 6.3149 -0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 21 1 0 0 0 0 2 51 1 0 0 0 0 3 22 2 0 0 0 0 4 27 1 0 0 0 0 4 30 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 22 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 37 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 25 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 23 26 2 0 0 0 0 23 46 1 0 0 0 0 24 28 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > 60194026 > 1 > 1 16 18 19 14 5 20 6 21 17 7 15 4 12 2 10 3 11 8 9 13 > 37 1 -0.57 10 0.22 11 0.3 12 -0.16 13 0.48 14 -0.33 15 -0.1 16 0.63 18 -0.2 19 -0.2 2 -0.68 20 -0.15 21 0.28 22 0.57 23 -0.15 24 0.06 25 -0.15 26 -0.15 27 0.08 3 -0.57 30 0.28 38 0.1 39 0.1 4 -0.36 40 0.1 41 0.1 42 0.1 43 0.27 46 0.15 49 0.15 5 -0.51 50 0.15 51 0.4 6 -0.66 7 0.03 8 0.16 9 0.22 > 8.8 > 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 4 5 8 9 10 rings 5 7 12 14 17 20 rings 6 17 20 23 25 26 27 rings 6 6 8 11 12 13 14 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967CEA00000001 > 73.212 > 61.081 > 10074138 170 17472121887646225154 10382601 240 18267879461062898051 10411042 1 18340206276314814854 10906281 52 17837491843492181821 1100329 8 18122342367976198189 11297750 10 18187085036325366581 11578080 2 17604415328542526071 12293681 160 17397804805829830941 12788726 201 17545022819581389371 12988421 55 17909538807180629545 13140716 1 17979077411436042617 13540713 4 18187356650067669677 13540713 5 17988364901211971991 138480 1 18411974750687114332 14363568 33 18411423938205607562 14444916 359 18050015690591308388 14790565 3 17834399295093313017 14955137 171 18340496555942729718 15081414 286 18413387640493324674 15420108 30 17986402307094350319 15927050 60 17981615080469086830 18393751 57 17617662502511577449 19591789 44 18049716614162872404 20028762 73 17115798171992237895 20101258 96 18195813968495885818 21796203 349 18050044096740321691 22182313 1 18041270059081157327 23559900 14 18338218380544475631 283562 15 17190658399868168471 3418910 222 18265907870097138894 44280117 145 16033244394357796124 5171179 24 18408599262764142987 58807428 26 17977948213194809369 7808743 9 17044852721913222770 79837 15 17401773419645558050 > 578.97 9.58 7.44 1.48 1.3 8.97 -0.08 -10.87 -1.97 -12.48 -1.84 1.85 -0.36 2.69 > 1250.347 > 319.8 > 2 5 10 $$$$