44015994 -OEChem-03282405233D 54 56 0 0 0 0 0 0 0999 V2000 -0.7835 3.8189 1.1087 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 -2.3244 1.9725 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5763 0.5621 -2.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6886 1.9808 0.1655 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6548 -2.6309 -0.5058 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3404 -0.0800 -1.2229 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3937 0.3165 0.2913 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7271 1.9530 -0.4112 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6573 1.8046 0.1388 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6433 -1.1053 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3761 -1.9019 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0998 2.5237 -0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7655 2.8135 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3816 1.0376 -0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3610 -1.7404 1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2143 -2.8042 -0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4835 0.3122 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1840 -2.4811 1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6346 2.3843 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4474 3.8830 0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0373 -3.5448 -0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0222 -3.3832 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0733 0.6458 -0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8979 -1.0151 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 1.3191 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7734 0.9985 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2502 -1.3356 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1880 -0.3289 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4257 -1.3851 3.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1957 3.3161 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6432 -3.6091 -0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3503 -1.3655 -0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1298 -1.3290 1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8882 2.9153 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2038 3.0316 -1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2188 0.7964 1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5404 -1.0296 1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9960 -2.9401 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0886 4.6749 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9108 -4.2466 -1.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 -3.9615 -0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1322 -1.7645 -0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0840 2.3473 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3186 2.3118 0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2418 -0.5787 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4647 -1.3870 3.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 -1.6846 3.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5367 -0.3670 2.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0578 3.9634 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5159 3.4329 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7491 3.6534 -0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1426 -4.5817 -0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1426 -3.4482 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9351 -3.6655 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 18 1 0 0 0 0 2 29 1 0 0 0 0 3 14 2 0 0 0 0 4 26 1 0 0 0 0 4 30 1 0 0 0 0 5 27 1 0 0 0 0 5 31 1 0 0 0 0 6 23 2 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 36 1 0 0 0 0 8 13 1 0 0 0 0 8 19 2 0 0 0 0 9 19 1 0 0 0 0 9 23 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 20 2 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 16 21 2 0 0 0 0 16 38 1 0 0 0 0 17 23 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 22 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 24 27 1 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 44015994 > 1.4 > 1 115 8 36 46 98 104 45 24 127 81 50 117 27 110 65 96 53 88 43 76 67 89 59 63 121 37 112 99 19 40 58 100 66 122 119 35 47 31 62 79 87 126 55 109 80 72 61 51 29 85 82 130 69 21 33 124 6 25 39 123 15 64 14 49 30 106 77 54 38 41 120 118 97 5 10 105 26 44 128 28 78 86 75 95 48 2 90 101 84 83 73 18 93 11 57 52 107 131 7 34 116 92 22 111 91 56 74 125 9 32 70 4 23 129 12 102 68 16 114 60 71 13 108 42 3 94 20 113 17 103 > 41 1 -0.08 10 0.44 11 -0.14 12 0.24 13 0.05 14 0.57 15 -0.15 16 -0.15 17 0.09 18 0.08 19 0.44 2 -0.36 20 -0.11 21 -0.15 22 -0.15 23 0.54 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 0.28 3 -0.57 30 0.28 31 0.28 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.15 5 -0.36 6 -0.57 7 -0.73 8 -0.57 9 -0.49 > 11 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 9 donor 5 1 8 13 19 20 rings 6 11 15 16 18 21 22 rings 6 17 24 25 26 27 28 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 029FA17A00000001 > 96.6743 > 50.749 > 10074138 170 14673969879879847969 1100329 8 17545887022830884998 11513181 2 17769083554480872063 11578080 2 17345456262419483090 12422481 6 17977985365010158315 12788726 201 18335418006333641520 14251740 79 18260833670023902409 14765038 42 18199770127497383185 15001296 14 18189610558256713873 15082195 135 18115603659569456780 19930381 70 16969701681559314271 23559900 14 18411418372144347700 3380486 145 18195263323465206971 437795 96 17980190108914345040 5171179 24 17767961300505287136 5283173 99 18334292093521102688 6004065 56 17835513095892549670 6287921 2 17116902631843331771 70251023 43 17908131433109550279 7226269 152 18261669384707799016 9709674 26 18270687446214257228 > 597.53 11.37 5.72 1.46 10.16 0.69 0.92 2.06 -2.74 -1.36 0.48 -1.07 -0.7 0.98 > 1259.575 > 339 > 2 5 10 $$$$