29924577 -OEChem-04252412443D 44 45 0 1 0 0 0 0 0999 V2000 -2.1291 2.0072 -0.2161 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9296 -0.5863 1.8778 S 0 0 2 0 0 0 0 0 0 0 0 0 -1.0962 -1.9328 1.5642 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3433 2.8500 -1.3904 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5811 2.4732 1.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9080 -0.8436 2.9913 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6616 -1.7944 -2.2134 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6780 -0.3702 -0.1366 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2158 3.2540 1.3137 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.6307 0.5071 -1.6548 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 1.6124 -0.1469 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6794 1.9110 0.6245 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6556 0.0483 -0.8052 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6976 0.7730 0.2494 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9324 0.4880 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8683 -0.6049 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5659 -1.7520 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2957 -1.7709 -1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2959 -0.6259 -1.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 -2.0879 2.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3405 2.2630 0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3788 0.8585 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7685 -3.3875 1.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3549 -0.9452 -1.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 -0.2426 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7086 -1.1413 -1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2689 -1.5446 -2.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2697 0.5843 0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5591 -2.6398 0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8480 -2.6536 -1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8497 -0.5893 -2.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7821 -1.2514 2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1197 -2.1081 3.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2861 2.4782 1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1025 -4.2358 2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9911 -3.3906 0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6994 -3.5384 2.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2448 -1.9477 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1361 -2.2947 -3.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0903 -0.5562 -2.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2518 -1.6470 -1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3351 0.3497 0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8320 0.5237 1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1779 1.5976 0.3321 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 11 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 2 16 1 0 0 0 0 3 20 1 0 0 0 0 7 24 1 0 0 0 0 7 27 1 0 0 0 0 8 25 1 0 0 0 0 8 28 1 0 0 0 0 9 21 1 0 0 0 0 10 15 1 0 0 0 0 10 19 2 0 0 0 0 11 21 2 3 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 34 1 0 0 0 0 13 22 1 0 0 0 0 13 24 2 0 0 0 0 14 22 2 0 0 0 0 14 25 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 23 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 M CHG 1 9 -1 M END > 29924577 > 1 > 1 28 56 70 80 42 104 131 65 136 24 84 123 119 12 135 94 22 41 6 72 83 77 126 103 33 13 86 71 51 27 44 46 37 20 102 50 23 59 4 45 8 89 32 67 31 49 112 108 10 21 107 117 99 110 54 69 101 118 74 93 134 127 11 34 64 106 61 79 121 78 26 60 39 105 76 125 9 114 115 75 73 7 130 16 111 55 96 82 100 81 52 53 88 57 63 47 85 116 5 128 25 133 109 132 19 30 91 18 2 124 97 58 122 98 48 40 3 17 43 66 29 90 120 68 129 87 92 36 14 62 113 15 35 38 95 > 32 1 1.5 10 -0.62 11 -0.64 12 -0.55 13 -0.62 14 -0.62 15 0.3 16 0.06 17 -0.15 18 -0.15 19 0.16 2 0.49 20 0.28 21 0.36 22 0.72 24 0.39 25 0.39 26 -0.15 27 0.28 28 0.28 29 0.15 3 -0.33 30 0.15 31 0.15 34 0.4 38 0.15 4 -0.65 5 -0.65 6 -0.5 7 -0.36 8 -0.36 9 -0.86 > 9 > 9 1 10 acceptor 1 11 donor 1 12 donor 1 4 acceptor 1 5 acceptor 1 8 acceptor 4 12 13 14 22 cation 6 10 15 16 17 18 19 rings 6 13 14 22 24 25 26 rings > 28 > 1 > 0 > 0 > 1 > 0 > 1 > 3 > 01C89CE100000001 > 69.9923 > 45.733 > 10675989 125 17116064794924540292 11370993 70 17530679918204560510 11578080 2 15984236583989006345 11828532 37 17536033612700013315 121448 382 18186520981816257097 12363563 72 18341337768020734845 12596599 1 16414376475813226724 12633257 1 18194145090112151314 12788726 201 18057593275526755697 13402501 40 18272646870134019455 13761468 95 15448614622335248494 14787075 74 18411980299832483084 14856354 85 13110669589190432420 17357779 13 18411140276753134501 20600515 1 18188228570756302036 22907989 373 17313684740290148277 23559900 14 18189884486591484508 35225 105 17533194569932449383 469060 322 17918280873850808342 > 517.94 9.54 3.27 2.45 10.36 0.75 0.35 -0.86 -2.33 -1.28 1.37 -1.41 -1.58 0.73 > 1058.414 > 300.5 > 2 5 10 $$$$