69277608 -OEChem-04252408013D 51 54 0 1 0 0 0 0 0999 V2000 -0.7040 0.9903 1.8796 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3054 0.1066 0.8935 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1145 1.0068 -0.2899 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7537 -0.0565 -0.8228 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2060 -2.4266 -1.0172 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3089 1.7720 -0.0128 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4657 1.3505 -0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 3.2566 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8272 0.6606 0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6814 4.1504 0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1148 3.7301 -1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9650 -0.1344 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1736 -0.0589 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2761 -0.8249 0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6636 -0.5685 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4222 5.5179 0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1444 5.0974 -1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8529 -0.9738 -0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1694 -1.6791 -0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5093 5.9913 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9491 -1.7352 -1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8680 -2.0395 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5044 -0.7681 1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0798 -2.5865 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8471 -2.8737 -0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5742 -1.5370 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3744 -2.3427 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2708 -3.9679 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0379 -4.2549 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2498 -4.8022 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5879 1.5484 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3719 1.9204 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 1.5455 -1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0697 0.7861 -1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2964 -0.6636 -1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 3.7940 1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3980 3.0619 -1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2722 0.5996 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9316 6.2139 1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8523 5.4668 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9236 -1.0909 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3082 7.0560 -0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8341 -2.3902 -2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6343 -0.1241 2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8888 -1.9530 0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8773 -2.4927 -0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5308 -1.5054 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1745 -2.9661 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2145 -4.3940 0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2405 -4.9056 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3977 -5.8778 -0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 15 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 34 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 4 35 1 0 0 0 0 5 19 1 0 0 0 0 5 27 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 16 1 0 0 0 0 10 36 1 0 0 0 0 11 17 2 0 0 0 0 11 37 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 14 19 2 0 0 0 0 14 23 1 0 0 0 0 15 22 1 0 0 0 0 16 20 2 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 18 21 2 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 44 1 0 0 0 0 24 28 1 0 0 0 0 24 45 1 0 0 0 0 25 29 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 69277608 > 1 > 3 60 126 19 13 12 43 88 54 113 124 80 125 44 102 121 99 96 83 74 101 119 40 28 24 87 91 48 45 112 57 108 18 20 1 129 110 61 90 62 98 111 72 16 116 94 123 66 93 117 36 32 65 30 109 78 33 8 100 38 41 106 92 51 95 46 15 127 23 104 47 120 85 14 115 105 67 82 128 39 53 76 118 63 9 84 37 103 50 81 68 11 79 69 56 49 42 71 73 5 89 22 86 31 17 10 97 21 58 27 70 4 26 25 35 114 55 2 64 107 29 75 7 122 6 59 34 77 52 > 47 1 -0.57 10 -0.15 11 -0.15 12 0.09 13 -0.15 15 0.54 16 -0.15 17 -0.15 18 -0.15 19 0.31 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.16 28 -0.15 29 -0.15 3 -0.73 30 -0.15 34 0.37 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 6 0.44 7 0.3 8 -0.14 9 0.54 > 8 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 6 12 13 14 18 19 21 rings 6 22 24 25 28 29 30 rings 6 5 14 19 23 26 27 rings 6 8 10 11 16 17 20 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 042117A800000003 > 85.4581 > 45.706 > 11135609 149 18266156461875550565 11377469 6 17988100953141565265 11763715 3 18193298324524952782 11991303 11 17393613480030948252 12107183 9 18270695156129050657 12342043 65 17387721481434468939 12643181 29 16969144736424269318 12788726 201 18119546340266596348 1361 2 18339360898239027314 13690498 29 18054241934105010790 13785724 45 18270413684840957367 13911987 19 17826823574785193852 13955234 65 18194969771146143129 14394314 77 18340212903506861664 14910700 183 18195515120962077672 15250474 111 17985541402285357959 15361156 5 17973749994854689794 15400415 2 17545881989862658093 16992752 21 18267035968705412654 1813 80 18409441479664236947 19301679 30 18336544906931187514 19319366 153 17767403852857879367 21133410 58 18336816577036501967 21716022 299 17970090940168129516 22033318 11 17910995441940374449 23559900 14 18192433202094634761 24771750 20 17536891226735395077 3004659 81 17773332320892224341 4015057 19 18334017215962604659 4058900 60 17763475310412524501 4409770 3 17831016823727325541 44280117 145 17978237055154510062 46194498 28 17530964730349800846 463206 1 18335145297243490818 5309563 4 18338234869235687334 6058803 2 17986680466604059191 6695519 79 17258243163729779955 6697151 62 18265028320280765255 70251023 43 18336547222308872185 79837 15 17403176993583267672 86090 222 17386013909506183411 9981440 41 17329145183626147281 9982175 49 17983277511774159390 > 590.7 12.72 8.88 1.16 12.59 12.81 -0.07 -22.61 -1.9 -9.6 1.09 0.67 0.28 -0.45 > 1295.741 > 315.8 > 2 5 10 $$$$