55755208 -OEChem-04162407443D 50 52 0 0 0 0 0 0 0999 V2000 4.4495 -1.0775 0.3431 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6913 -1.9024 -0.3711 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4760 -1.0393 0.3685 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 1.5219 -1.2363 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5342 -3.1313 0.3824 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 3.2867 -0.1502 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2385 1.0648 2.1689 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8263 -0.9510 -0.1195 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6481 1.4612 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2716 1.1443 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 -0.2021 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4011 0.3451 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2077 2.8319 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8549 0.2466 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2738 -2.8077 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6095 -2.3364 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8603 -2.5912 -0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2303 2.0907 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0833 -1.7881 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2663 -4.0670 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6522 -3.9264 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1255 0.1375 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0058 1.1937 1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9155 0.2814 -0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6760 2.3937 0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5857 1.4815 -1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4660 2.5376 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1279 2.3638 -1.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8661 1.4379 2.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9020 3.4358 0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3015 2.8342 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8583 3.3258 -1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0084 -0.3901 -0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1488 0.9362 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1645 -0.7580 0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4211 0.5061 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8243 -1.1395 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8977 -2.4618 -1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2668 -4.9763 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4037 -4.7027 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0599 -0.5234 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5883 3.2203 1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2061 1.5919 -2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9892 3.4714 -0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5955 1.7556 -2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4805 3.1695 -2.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 2.7706 -0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 0.8252 1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7761 2.4981 1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3868 1.2703 3.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 19 1 0 0 0 0 3 22 1 0 0 0 0 4 18 1 0 0 0 0 4 28 1 0 0 0 0 5 16 2 0 0 0 0 6 18 2 0 0 0 0 7 23 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 12 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 55755208 > 1.2 > 1 99 17 49 96 42 30 123 47 144 149 129 115 34 75 147 110 5 121 82 38 2 92 104 116 148 62 31 128 23 61 68 117 63 133 55 119 137 126 150 40 124 73 97 89 24 108 59 80 79 87 32 91 26 72 143 136 122 18 60 25 27 151 15 46 85 83 50 101 84 9 141 67 145 78 111 13 132 127 28 130 102 70 7 100 69 138 58 131 8 81 142 77 57 65 43 139 93 118 19 152 64 94 114 98 88 113 52 146 48 107 21 51 86 90 45 134 11 36 10 66 3 54 20 6 95 39 14 120 140 74 35 16 41 22 56 103 44 125 12 76 135 105 71 109 112 29 53 106 4 33 37 > 36 1 -0.08 10 -0.09 11 0.1 12 -0.14 13 0.18 14 0.18 15 0.05 16 0.71 17 -0.04 18 0.81 19 0.46 2 -0.28 20 -0.15 21 -0.15 22 0.08 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 0.28 3 -0.36 33 0.37 39 0.15 4 -0.43 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.57 7 -0.36 8 -0.49 9 -0.18 > 9 > 9 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 5 1 9 10 11 12 rings 5 2 15 17 20 21 rings 6 22 23 24 25 26 27 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0352C1C800000001 > 81.2439 > 45.679 > 10439779 11 18339910619624481746 10708813 3 18410298033639865829 10937287 8 18411417306618619991 11370993 70 18411699894154909925 11513181 2 17916869015185455495 12104220 1 18273210886010106360 12107183 9 18335406960205835458 12422481 6 17531243937662517156 12978246 48 18337960090138735011 13590594 115 17330560843433620419 14117953 113 18194958543996058366 14394314 77 18272373015105551601 14790565 3 18408324414906146108 14840074 17 18186525388495271372 14931854 50 18060132107798766437 14932702 115 18058174014665076784 15003188 8 18335978696875860129 15064981 113 17703516592629939126 15274700 147 16021438885900780156 15297060 5 17989491796669993411 16067690 210 16343429392751387153 16112460 7 18339638937167989426 17138139 8 17773573053824710309 20028762 73 18057602071466706294 20511986 3 17987784212684778965 21033648 144 18188202101447876607 21298829 104 18268710515929279209 21421861 104 17895457152259533202 21585483 110 18189887626681771565 245318 6 18187943788717921613 338550 245 18261115192519852660 4144715 1 18261962963509738954 474 4 18339078169185022683 5081480 168 17413910589218082991 6299153 45 18338792317821312706 6328613 192 18335706109030737948 6523845 18 17980241609983267975 9981440 41 18410015442431354691 > 560.46 13.95 4.91 1.25 3.69 3.7 -0.37 -10.43 -0.68 -0.75 0.44 -1.37 -0.79 -1.04 > 1189.405 > 316 > 2 5 10 $$$$