148386 -OEChem-04232411543D 42 42 0 1 0 0 0 0 0999 V2000 0.6125 -1.1638 0.5088 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0865 2.6464 -0.5082 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5443 1.6770 1.4727 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5414 -0.6143 2.5421 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5236 1.4378 -1.8255 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2507 2.0530 0.3455 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4600 -2.4194 0.1483 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1665 -1.2850 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7668 -3.4209 -0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9337 -0.2943 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4655 -1.8229 1.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6640 0.7496 -0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7091 -4.1155 -1.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4586 1.7123 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5488 -0.6011 1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6144 0.0531 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3215 1.0892 -0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9295 -0.3878 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3438 1.6844 -1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9517 0.2074 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6590 1.2433 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9579 1.5717 -0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2255 -2.9636 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -0.7412 -1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8846 -1.7253 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0196 -2.9166 -1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2699 -4.1900 -0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6517 -0.8372 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2518 0.2338 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0508 -2.6466 1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 -1.1422 1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3593 0.2530 -1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9380 1.3274 -1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5567 -4.5663 -1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0922 -3.4230 -2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1766 -4.9122 -2.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1707 -1.1954 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6053 3.2745 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1323 2.4953 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9757 -0.1360 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4551 1.7072 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3959 1.7617 -1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 14 1 0 0 0 0 2 38 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 22 1 0 0 0 0 5 42 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 13 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 148386 > 1 > 1 95 91 23 86 70 47 94 81 59 79 5 83 46 108 111 25 42 104 72 39 67 11 114 74 89 28 96 52 60 92 6 116 17 76 84 99 87 26 101 12 45 8 117 9 58 27 115 102 75 69 66 63 32 7 43 61 71 110 49 29 53 41 65 97 80 103 36 37 68 77 93 31 106 16 18 48 10 88 57 14 50 54 33 22 90 98 34 35 64 2 112 105 21 13 24 51 4 107 82 113 100 73 109 62 55 56 38 19 20 85 30 15 120 118 40 78 3 44 119 > 23 1 -0.43 11 0.28 12 0.06 14 0.66 15 0.63 16 0.09 17 0.09 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 0.63 3 -0.57 37 0.15 38 0.5 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.5 5 -0.65 6 -0.57 > 10 > 10 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 2 3 14 anion 3 5 6 22 anion 5 7 8 9 10 12 hydrophobe 6 16 17 18 19 20 21 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 000243A200000001 > 50.5028 > 50.863 > 10382601 240 18044661893117127939 11578080 2 17987509493796847928 12788726 201 18121767585731274475 13583140 156 16987431117651864210 14251751 93 18335703909316333559 1601671 61 18261673683954296424 16752209 62 18270387412821348015 17093844 170 18270968938550302214 18186145 218 16516515763769851826 21524375 3 18408319995548419443 23402539 116 18042400400205755498 23402655 69 18261115218569074972 23557571 272 17552334984381560483 23559900 14 18272374209264188640 23598291 2 18188755253800517890 38695281 34 18340770325995609135 633830 44 17604149332949813074 6438718 38 18337111275404191614 70251023 43 17763180645412042555 7832392 63 18262797488106690842 > 417.53 9.29 3.74 1.58 0.37 3.12 0.34 -7.08 -0.67 5.03 -1.67 -0.25 0.45 -1.8 > 850.278 > 241 > 2 5 10 $$$$