68117334 -OEChem-04252416533D 66 71 0 1 0 0 0 0 0999 V2000 1.4196 -0.9709 -0.0719 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9557 3.7966 -0.7451 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2306 -1.3503 -1.4491 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9060 -0.5185 0.7726 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.3598 0.1722 -0.1895 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2096 -2.0597 -0.4036 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4836 -0.9201 0.6226 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6139 0.2692 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0149 -1.8395 -1.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5853 -0.2859 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4748 -1.4950 -1.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6014 -3.4114 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7263 -2.1134 -0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9172 1.5623 0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0350 0.6536 1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2514 1.9228 1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8824 -1.0592 -0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7712 2.3332 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7971 1.4561 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7806 -3.6793 1.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -1.2082 -1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4642 1.9491 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4724 3.7063 0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7354 3.3139 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2185 4.1831 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 -1.0739 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5584 -0.7941 0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8932 2.8553 -1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0469 -0.8488 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7334 -2.0524 0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7381 0.3045 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1114 -2.1027 0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1160 0.2543 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8027 -0.9493 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1666 -1.2417 1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9663 -2.7293 -2.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5741 -1.0196 -2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1867 0.5942 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6494 -0.0935 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9785 -1.2738 -2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9981 -2.3536 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6641 -3.4421 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4363 -4.2254 -0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3663 -3.0473 -1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0932 0.9076 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6789 0.3464 2.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1401 2.5924 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8197 2.4617 0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7081 -3.5069 1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8935 -4.7358 1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1342 -3.1195 2.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7354 -0.5294 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7155 -2.2253 -1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 1.2734 -0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2111 4.3952 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 5.2415 0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2764 -1.5283 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2816 0.1974 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1479 2.0951 -0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5489 2.4194 -2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8144 3.4046 -1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2057 -2.9581 1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2195 1.2501 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6460 -3.0399 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6544 1.1526 -0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8755 -0.9883 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 26 1 0 0 0 0 2 24 1 0 0 0 0 2 28 1 0 0 0 0 3 26 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 8 14 2 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 20 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 17 2 0 0 0 0 13 44 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 2 0 0 0 0 22 54 1 0 0 0 0 23 25 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 62 1 0 0 0 0 31 33 2 0 0 0 0 31 63 1 0 0 0 0 32 34 2 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 M END > 68117334 > 1 > 1 47 29 35 56 67 38 60 33 3 54 45 66 43 28 65 11 68 21 14 10 51 48 18 22 50 49 30 9 2 8 37 46 20 27 19 59 58 52 12 53 15 36 7 26 6 64 39 41 24 13 23 62 25 16 55 42 57 44 63 31 61 17 4 40 5 34 32 > 38 1 -0.43 10 0.27 13 -0.29 14 -0.18 15 0.27 16 0.18 17 -0.17 19 -0.15 2 -0.36 21 0.42 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 0.66 27 0.2 28 0.28 29 -0.14 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.81 44 0.15 5 0.33 54 0.15 55 0.15 56 0.15 6 0.14 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 0.45 8 -0.33 > 8 > 11 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 cation 1 5 cation 5 5 8 14 18 19 rings 6 18 19 22 23 24 25 rings 6 29 30 31 32 33 34 rings 6 4 6 7 9 10 11 rings 6 4 7 8 14 15 16 rings 6 5 6 7 8 13 17 rings > 34 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 040F635600000001 > 95.8188 > 56.244 > 10290309 65 17977105660865072062 10369192 42 16845566535779039076 10622 236 17770483541804151575 10838868 160 17985814069059741304 1100329 8 18408890654809472491 11456790 92 18337122237331609707 11578080 2 11526851590739279019 11963148 33 17259340497609812639 12107698 1 18409444783163928808 12422481 6 18202282515829844816 13140716 1 18340211876930563041 13782708 43 17489585663085959926 140371 6 18412269419518710407 14068700 675 17917137416502788167 14117953 113 18341892957543187677 14394314 77 18337111151435553321 14705955 166 17488745545406529264 14856354 85 18410859867271750590 15001296 14 18263932193187763476 15324884 4 17476110950466002989 15685185 35 17389973346237568988 15927050 60 17547011192704307564 16110190 28 18412830162054016288 17492 89 18049441740894228947 17980427 23 18131354115864653981 18336668 15 18261111872172652645 20721686 56 18339636862841327408 21236236 1 18272928302061180558 21360443 120 17828491598312505668 21458453 9 18059848515576966712 21796203 349 18048634574388613657 22899556 105 17625251297713094679 23559900 14 18265041604044776019 24771293 8 17987805095200764537 25019877 29 17418372498035430214 3383291 50 18410017663161899523 3504750 166 18046326558645068674 392239 28 18340211791179040304 4280585 95 18409724075553369963 4394409 98 18261104124499731951 463206 1 18336837505583200129 7226269 152 18335977593444071375 9896288 288 18049446933187638032 > 672.13 16.01 4.77 1.3 28.91 3.55 -0.07 -10.35 2.93 -1.89 0.11 -1.09 -0.35 -2.02 > 1482.628 > 358.6 > 2 5 10 $$$$