72076 -OEChem-04232420403D 51 53 0 0 0 0 0 0 0999 V2000 1.6770 1.1676 0.1377 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7075 1.2695 0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7671 0.3187 -1.6847 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7148 0.1807 1.8017 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1780 -0.4781 0.4778 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3271 -0.2175 -0.4225 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0335 2.9008 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8288 3.8320 1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7668 3.9066 -0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2149 5.0239 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1894 5.0724 -0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9691 2.0578 -0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8865 1.9702 0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5746 0.3196 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6091 0.3767 0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1555 -1.4801 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3487 -1.1887 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6547 -2.1906 1.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9674 -1.6786 -1.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6207 -1.7591 -1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7379 -1.6575 0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 -3.1797 1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9753 -2.6372 -1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5849 -2.7484 -1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7457 -2.6163 1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0840 -3.4587 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3643 -3.1060 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1953 4.1881 1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7069 3.3591 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1356 3.4867 -1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6373 4.2709 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2214 4.8891 -0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 5.9529 0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6947 4.9616 -1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3468 6.0267 -0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3931 1.4873 -1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6818 2.6887 -1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3162 1.2652 1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5270 2.5567 1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8851 -0.3286 1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0946 0.0779 -1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3007 -1.9834 2.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6736 -1.3218 -2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2812 -1.2514 -1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3050 -1.3255 1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0076 -3.7329 2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4570 -3.0186 -2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9479 -2.9667 -2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0498 -2.9824 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8348 -4.2289 -0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1491 -3.8524 -0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 5 40 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 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 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 20 24 2 0 0 0 0 20 44 1 0 0 0 0 21 25 2 0 0 0 0 21 45 1 0 0 0 0 22 26 2 0 0 0 0 22 46 1 0 0 0 0 23 27 2 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 72076 > 1 > 1 29 13 135 36 39 70 3 55 10 88 48 102 115 76 94 27 90 15 11 89 122 100 110 117 68 104 128 9 85 129 108 75 64 140 131 14 105 53 138 80 137 62 19 87 130 120 67 95 126 23 97 65 58 77 25 86 101 81 73 112 78 49 132 74 47 107 61 133 121 5 54 35 96 84 21 116 63 79 56 69 16 46 82 38 52 17 12 139 24 118 113 106 103 22 44 40 71 72 92 83 124 91 37 136 34 59 114 45 42 33 8 51 30 43 111 109 134 41 26 60 93 7 20 99 32 98 125 66 2 28 119 31 6 127 123 4 57 50 18 > 34 1 -0.43 12 0.28 13 0.28 14 0.78 15 0.78 16 0.12 17 0.12 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 4 -0.57 40 0.37 41 0.37 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 -0.55 50 0.15 51 0.15 6 -0.55 > 11 > 7 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 7 8 9 10 11 rings 6 16 18 20 22 24 26 rings 6 17 19 21 23 25 27 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0001198C00000001 > 78.0813 > 35.522 > 10319688 140 18193559093184916685 10622 236 18341336660383142635 11135609 149 18194660757139954077 11497681 19 18341901758474632326 11552529 35 17977383837908383536 11763715 3 18263947470233311908 12107183 9 18270979985649455265 12166972 35 18040441005206637583 12342043 65 17273429270672814486 12788726 201 17900256399290385553 13955234 65 17980764058426964185 13968360 50 17906449188028149332 14068700 675 18188489065133912532 14114206 34 17531814536757922856 14344974 204 18196087734508609654 14429380 30 18409169883402963714 14844126 61 18047477716478787960 14866123 147 18266743485553403241 14910700 183 17910383215648531816 15250474 111 17682396949940634218 15803439 3 16596220593843161316 16120349 67 8286191799467280746 17492 89 18340205314806038705 18681886 176 14833056890590261977 20775438 99 17832410270164105747 20843269 155 18336261224689861882 21133410 58 18266444585858177271 21360442 33 18265044924746157263 22956985 138 18411129256590382968 23569914 152 18050531155633855951 32027 91 18337104687737009015 3383291 50 17763181345565799120 44062 13 18335699404359558765 463206 1 18334299768548741259 5309563 4 18410853244126101255 57634706 229 8790306902671093670 6058803 2 18127995172699708105 613672 6 18266436802553620098 70251023 43 18336548338995204833 7970288 3 18411135822714585462 9849439 229 9079113341089529735 > 522.21 15.74 7.31 1.43 5.07 9.4 0.01 -31.5 1.01 -3.16 0.3 0.12 -0.47 -0.73 > 1106.695 > 290.9 > 2 5 10 $$$$