60158468 -OEChem-04182423103D 70 76 0 1 0 0 0 0 0999 V2000 -0.0404 2.0122 -1.8910 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1072 -2.0050 2.0935 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.7731 -2.9549 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1534 1.3151 -3.1586 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6161 3.3042 -1.8177 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4050 -1.3270 -0.8162 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6305 0.9745 -0.7334 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.8638 -0.7863 0.8767 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8882 -1.8039 -0.1075 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3382 -0.7430 0.7434 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2234 -0.4758 -0.7052 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3198 -2.0899 1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5467 -2.2697 0.2695 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2270 0.4510 1.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6766 1.4364 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9031 -1.9743 0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3160 -1.2951 -1.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5774 -2.0643 -1.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2776 0.6677 2.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6888 -1.7358 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6034 0.1283 1.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1859 2.6447 1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9972 -1.4077 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2795 -1.5964 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9279 -0.2293 1.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7834 1.8821 3.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6729 2.2039 -1.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2314 2.8651 2.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 -2.8486 -0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8443 -0.3032 -0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0508 -2.2292 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4415 -3.6486 -0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9490 3.2341 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6840 1.3229 -1.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7570 -3.3455 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 0.9383 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2365 3.3833 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9714 1.4720 -1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2476 2.5021 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7265 2.2144 -0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4694 -0.7415 -1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5753 -2.1064 2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3335 -2.9534 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5788 -3.2895 -0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4107 -3.1370 -1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3886 -1.7320 -2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0773 -0.0815 3.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1839 0.9779 2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5873 3.3972 0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3865 -1.5864 1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8502 -2.4557 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7576 0.2969 1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8290 2.0682 4.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6315 3.7991 2.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3735 -3.0817 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9006 -0.2319 -0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8271 -0.3189 -1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0808 -2.0037 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2373 -4.5139 -1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1844 3.9413 -0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4932 0.5145 -2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5658 -3.9808 -0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1253 0.9665 1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0521 0.9045 -0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4524 4.1869 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7623 0.7952 -1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2512 2.6213 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6911 2.2316 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1824 3.0888 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7715 2.3065 -0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 27 1 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 16 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 22 2 0 0 0 0 17 18 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 26 1 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 20 29 2 0 0 0 0 21 25 2 0 0 0 0 21 48 1 0 0 0 0 22 28 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 31 2 0 0 0 0 24 30 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 33 2 0 0 0 0 27 34 1 0 0 0 0 28 54 1 0 0 0 0 29 32 1 0 0 0 0 29 55 1 0 0 0 0 30 36 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 35 1 0 0 0 0 31 58 1 0 0 0 0 32 35 2 0 0 0 0 32 59 1 0 0 0 0 33 37 1 0 0 0 0 33 60 1 0 0 0 0 34 38 2 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 36 40 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 39 2 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 40 70 1 0 0 0 0 M END > 60158468 > 1 > 1 14 24 10 30 6 28 34 40 36 20 29 35 31 27 39 38 26 37 4 3 32 33 18 15 11 19 25 5 21 41 13 7 16 22 17 12 2 9 23 8 > 50 1 1.45 10 0.4 11 0.66 13 0.36 14 -0.14 15 0.2 16 0.57 17 0.57 18 0.36 19 -0.15 2 -0.57 20 -0.15 21 -0.3 22 -0.15 24 0.3 25 -0.15 26 -0.15 27 -0.01 28 -0.15 29 -0.15 3 -0.57 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.65 47 0.15 48 0.15 49 0.15 5 -0.65 52 0.15 53 0.15 54 0.15 55 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.15 65 0.15 66 0.15 67 0.15 7 -0.69 8 0.05 9 -0.66 > 6.8 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 40 hydrophobe 1 5 acceptor 1 8 cation 5 6 10 11 12 13 rings 5 7 10 11 14 15 rings 5 8 20 21 23 25 rings 6 14 15 19 22 26 28 rings 6 20 23 29 31 32 35 rings 6 27 33 34 37 38 39 rings 6 6 9 13 16 17 18 rings > 40 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 0395F20400000001 > 125.0743 > 66.754 > 10290309 65 18272094846910689318 11578080 2 18410577262238411089 12156800 1 16808377723020723908 12608794 3 17971785321535060657 13149001 5 18128238026944532809 14787075 74 18339928220506390970 14790565 3 17760929541736526089 14955137 171 17060064804000526994 15406563 42 17968100876031122804 19319366 153 17334203534457300657 20600515 1 17916319250554187698 20764821 26 18262221245050127465 23419403 2 18200294611338228504 244849 19 17845350284718390433 27425 322 17125941789586277977 3493558 16 18411144597791739716 350125 39 18341895229712853291 392239 28 18187085006049786980 469060 322 17606996959968709065 57527306 92 15958458533358962541 > 783.63 9.78 4.59 2.57 6.12 0.5 0.29 -4.08 -1 -3 -0.47 0.81 1.35 0.75 > 1735.957 > 420.9 > 2 5 10 $$$$