71749746 -OEChem-05102418413D 86 89 0 1 0 0 0 0 0999 V2000 3.1567 -3.1004 4.4536 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 -0.3162 0.2425 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6365 -0.3471 1.9355 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3513 2.8159 -1.9387 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3086 2.9401 -0.0586 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9342 -0.6464 -1.9637 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5567 0.0929 0.1557 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -1.6506 -1.4370 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2703 -4.1553 -2.6111 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8277 2.7669 -3.6745 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2894 0.9097 0.8940 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7518 1.8250 1.3878 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8625 0.7261 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3576 -0.3739 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6753 1.4664 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3845 0.1896 1.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7141 1.9915 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7757 0.1416 -1.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8335 2.8967 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5153 0.9002 0.9262 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6660 2.9636 1.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9677 0.5681 1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8979 1.3844 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5499 1.9777 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0732 -0.7702 0.2242 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1203 0.6196 2.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7454 -0.6568 1.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2888 2.8522 -0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7030 4.1566 0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 1.6612 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1595 -0.1218 -0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1175 -2.1422 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 0.7014 3.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0594 -1.7947 2.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1975 -0.4432 3.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 -1.6880 3.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1974 -2.5157 -1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0614 -3.0301 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2214 -3.7771 -1.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0855 -4.2916 -0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9762 2.7749 -3.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1655 -4.6651 -1.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1921 2.7397 -4.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1289 -0.7708 -2.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3615 -4.8054 -1.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4222 1.4607 0.1628 H 1 0 0 0 0 0 0 0 0 0 0 0 -7.1937 -0.8548 1.0325 H 1 0 0 0 0 0 0 0 0 0 0 0 -5.8479 -1.1542 -0.0671 H 1 0 0 0 0 0 0 0 0 0 0 0 -5.1340 0.7862 -1.7378 H 1 0 0 0 0 0 0 0 0 0 0 0 -6.0339 2.3041 -1.6769 H 1 0 0 0 0 0 0 0 0 0 0 0 -4.9998 -0.6220 2.1716 H 1 0 0 0 0 0 0 0 0 0 0 0 -5.8952 0.8990 2.2079 H 1 0 0 0 0 0 0 0 0 0 0 0 -3.8689 2.4789 -0.4906 H 1 0 0 0 0 0 0 0 0 0 0 0 -5.2088 2.7488 0.6176 H 1 0 0 0 0 0 0 0 0 0 0 0 -7.8837 0.8587 -2.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3618 -0.7898 -1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5282 0.7123 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0277 3.1339 2.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0854 3.8718 1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0133 1.2851 -0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0415 2.4312 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5997 -0.0914 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6743 3.7401 -1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6734 1.9598 -1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1264 5.0668 0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5672 4.1559 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0857 4.2230 1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2149 0.7253 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6267 1.6983 0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0376 1.6187 1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1866 1.6428 3.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7639 -2.7857 2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7613 -0.3430 4.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7853 -2.7675 0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8460 -0.8305 -1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7352 -4.9842 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1774 -5.6495 -2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7913 3.6391 -3.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7773 1.8423 -3.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8832 2.7104 -5.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2661 -1.3321 -3.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9317 -0.0345 -2.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1674 -0.2497 -2.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1209 -5.0337 -2.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 -5.7423 -1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8049 -4.1512 -1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 20 1 0 0 0 0 2 25 1 0 0 0 0 3 22 2 0 0 0 0 4 28 1 0 0 0 0 4 41 1 0 0 0 0 5 24 2 0 0 0 0 6 31 1 0 0 0 0 6 75 1 0 0 0 0 7 31 2 0 0 0 0 8 37 1 0 0 0 0 8 44 1 0 0 0 0 9 39 1 0 0 0 0 9 45 1 0 0 0 0 10 41 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 21 1 0 0 0 0 12 24 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 31 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 25 27 1 0 0 0 0 25 32 1 0 0 0 0 25 62 1 0 0 0 0 26 27 2 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 33 35 2 0 0 0 0 33 71 1 0 0 0 0 34 36 2 0 0 0 0 34 72 1 0 0 0 0 35 36 1 0 0 0 0 35 73 1 0 0 0 0 37 39 1 0 0 0 0 38 40 2 0 0 0 0 38 74 1 0 0 0 0 39 42 2 0 0 0 0 40 42 1 0 0 0 0 40 76 1 0 0 0 0 41 43 1 0 0 0 0 42 77 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 44 81 1 0 0 0 0 44 82 1 0 0 0 0 44 83 1 0 0 0 0 45 84 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 M ISO 8 46 2 47 2 48 2 49 2 50 2 51 2 52 2 53 2 M ISO 1 54 2 M END > 71749746 > 1.4 > 1 36 25 17 28 31 33 30 35 12 19 4 29 18 32 11 21 6 15 27 23 7 13 10 16 26 2 22 9 8 24 20 34 3 5 14 > 46 1 -0.18 10 -0.57 11 -0.66 12 -0.48 16 0.3 17 0.3 18 0.06 2 -0.56 20 0.34 21 0.3 22 0.57 23 0.06 24 0.57 25 0.57 26 0.12 27 -0.14 28 0.28 3 -0.57 31 0.66 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 0.18 37 0.08 38 -0.15 39 0.08 4 -0.43 40 -0.15 41 0.66 42 -0.15 43 0.06 44 0.28 45 0.28 5 -0.57 6 -0.65 7 -0.57 71 0.15 72 0.15 73 0.15 74 0.15 75 0.5 76 0.15 77 0.15 8 -0.36 9 -0.36 > 15 > 14 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 19 29 30 hydrophobe 3 6 7 31 anion 6 11 13 14 15 16 17 rings 6 26 27 33 34 35 36 rings 6 32 37 38 39 40 42 rings 7 2 12 20 24 25 26 27 rings > 45 > 2 > 0 > 0 > 0 > 9 > 1 > 2 > 0446D07200000001 > 153.2183 > 71.13 > 10169797 241 18188778245535192827 11093857 51 18201726136865657094 11443803 9 18268700783601679656 12522641 126 18341341010763358830 12660671 118 18261669286514051002 13692114 37 17915722366011738027 14400156 147 16771562659514095910 15082195 135 18343866619633430991 15484559 13 17968666033265808284 15840311 113 14996274856031606909 19315092 285 16916215556316383043 21716022 299 17772771381025416724 22149856 69 17918272044637647659 23559900 14 18269560429657992265 27425 322 17606126319281401732 4046055 25 17550403838452583606 4112364 45 16660924490842253821 57527295 17 17843992293543457304 9831232 110 18200025115895647039 > 865.16 17.97 5.98 4.4 70.29 4.45 0.76 -6.31 -8.62 -12.27 -4.37 -8.86 1.1 -1.62 > 1816.058 > 486.6 > 2 5 10 $$$$