49829352 -OEChem-04232404153D 53 56 0 0 0 0 0 0 0999 V2000 1.1221 -1.3554 -1.4369 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 1.3772 0.5847 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -1.2547 1.9387 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3797 2.5052 -2.0653 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2168 -1.5724 -0.3384 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9533 2.2733 0.2359 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1365 -1.8236 -2.7300 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 -1.2808 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4858 -1.0195 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3586 -1.3840 0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6365 -1.7171 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0905 -1.1372 1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0636 0.2277 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5998 -1.6007 -1.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2463 -2.1795 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1408 -2.2851 1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5094 -1.2896 -1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4019 0.3150 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2128 2.1991 -0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4563 2.3695 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5846 -2.0923 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1625 -0.8451 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5183 -2.4257 1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8868 -1.4302 -0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7436 2.3478 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2352 2.5591 0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0941 2.2723 1.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 2.5615 -0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3912 -1.9984 0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4836 2.3670 1.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5973 2.6563 -0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7207 2.6604 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9373 -1.0937 2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8121 -3.1600 0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -2.6765 1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1714 -0.7868 -2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8684 1.2803 -0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7227 1.7825 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 3.1881 -0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1770 -2.9955 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2052 -0.7771 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9113 -2.8773 2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5677 -1.0843 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4279 2.1351 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 2.1209 2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7861 2.6444 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4637 -2.1067 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9693 2.2900 2.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1729 2.8060 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1126 2.0392 1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1937 2.3119 -0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0178 3.6990 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4047 -1.7977 -3.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 13 1 0 0 0 0 2 19 1 0 0 0 0 3 10 2 0 0 0 0 4 25 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 20 1 0 0 0 0 6 25 1 0 0 0 0 6 44 1 0 0 0 0 7 14 2 0 0 0 0 7 53 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 3 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 33 1 0 0 0 0 13 18 2 0 0 0 0 15 21 1 0 0 0 0 15 34 1 0 0 0 0 16 23 1 0 0 0 0 16 35 1 0 0 0 0 17 24 2 0 0 0 0 17 36 1 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 19 25 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 27 2 0 0 0 0 20 28 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 29 2 0 0 0 0 23 42 1 0 0 0 0 24 29 1 0 0 0 0 24 43 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 27 30 1 0 0 0 0 27 45 1 0 0 0 0 28 31 2 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 49829352 > 1 > 1 18 62 28 23 58 100 39 64 29 97 30 47 8 40 17 38 91 99 61 22 74 73 13 42 3 59 96 7 49 50 24 90 68 34 79 94 36 89 12 53 33 14 9 69 93 5 87 45 70 10 77 19 80 71 85 86 48 84 55 57 81 83 78 41 63 95 88 26 98 66 4 56 54 65 25 21 27 72 51 67 37 92 31 44 6 76 20 35 15 60 16 82 11 2 46 52 75 43 32 > 48 1 -0.24 10 0.62 11 0.12 12 -0.18 13 0.08 14 0.65 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.34 2 -0.36 20 0.12 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.57 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.14 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.24 53 0.4 6 -0.55 7 -0.85 8 0.12 9 0.03 > 7.4 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 5 1 5 8 10 14 rings 6 11 16 17 23 24 29 rings 6 20 26 27 28 30 31 rings 6 9 13 15 18 21 22 rings > 32 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 02F855E800000001 > 107.447 > 45.673 > 104564 63 18341617079030344817 1100329 8 18337672997318921121 11513181 2 17988641831142431127 11578080 2 17201381593038788087 12107698 1 18411136952464499026 12156800 1 18126032431935506813 12166972 35 17749391515569053511 12422481 6 18270981084643728561 12467345 10 18408601457059700169 12788726 201 18128271162116723972 13140716 1 18411983524730638008 14464042 87 18340772644813738144 14840074 17 17987522682934382119 15297060 5 17773877502417924729 17492 54 18048856538815318085 20905425 154 18340498875794353141 21033648 29 17774140345647657410 21133410 90 17418368117416948433 21236236 1 18412543180422700034 22121540 332 15981212862629960443 22182313 1 17702960123102016254 23227448 37 18335984147131219697 23559900 14 17968370272916387739 3052486 1 18340220600241061886 338550 245 18333739017792602805 350125 39 18412265042820331104 38695281 34 17905328425440256801 469060 322 17240759554236916950 5104073 3 18339348688010989138 5171179 24 17773856753563215401 581034 39 17561092418666796943 6287921 2 17268082241930357025 > 629.84 11.36 4.25 1.66 7.31 2.24 -0.52 -5.02 1.48 -3.46 -0.02 -0.81 -0.2 -0.99 > 1364.085 > 344.8 > 2 5 10 $$$$