52269651 -OEChem-05042414173D 55 57 0 1 0 0 0 0 0999 V2000 4.8657 0.6586 1.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6814 -1.7424 0.8076 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2272 -1.1420 -1.8110 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6391 -0.8717 -1.1208 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5671 -0.2867 0.2413 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6802 -1.8611 -1.2809 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9197 -1.2624 -1.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2966 0.2366 -0.1934 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5193 -0.0451 -1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1515 1.4394 0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7191 -0.8949 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1449 -3.0475 -2.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5363 2.7207 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0076 -0.3401 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4385 -0.9419 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0286 3.5371 -0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7371 3.0885 0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5892 -1.4437 0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7201 -1.3984 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6072 4.7214 -1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3730 4.2727 0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8193 -1.1014 2.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3622 0.1873 2.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 5.0892 -0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8524 -1.5388 -0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7904 -1.6881 1.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0553 -1.9690 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9932 -2.1181 1.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1256 -2.2586 1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9518 -2.2297 -0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6865 -2.0407 -2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6544 -0.9500 -2.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3925 0.5234 -1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5504 -0.1617 -1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3721 0.3238 -1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7877 0.7708 -1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2360 1.5845 0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0118 1.2535 1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2812 -3.4989 -1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9113 -3.8215 -2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8205 -2.7402 -3.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8162 -0.1384 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9624 3.2599 -1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1875 2.4615 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8218 -2.3799 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1677 5.3569 -1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3080 4.5590 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2631 -1.7166 2.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3205 0.8728 3.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3032 6.0112 -0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8190 -1.3140 -1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9265 -1.6258 1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9373 -2.0778 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0467 -2.3513 2.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0617 -2.5951 1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 23 1 0 0 0 0 2 11 2 0 0 0 0 3 15 2 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 34 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 9 14 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 17 21 2 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 24 2 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 52269651 > 1.2 > 1 141 63 86 94 64 33 15 49 130 145 144 52 116 113 99 60 46 51 83 13 48 50 108 55 102 114 150 69 36 118 70 20 136 115 97 10 5 72 2 82 92 126 31 57 148 143 139 104 132 41 91 111 54 21 6 134 12 79 78 88 98 127 131 147 26 125 75 24 37 110 59 68 16 40 129 96 4 47 107 89 140 119 58 76 66 100 90 34 87 39 17 77 85 135 80 128 103 122 81 61 62 19 43 146 112 101 35 120 53 106 74 32 3 65 11 27 25 67 56 105 9 84 121 23 117 45 124 29 95 22 30 109 42 137 38 73 133 149 142 93 28 14 44 71 7 123 138 8 18 > 42 1 -0.28 10 0.14 11 0.57 13 -0.14 14 -0.04 15 0.54 16 -0.15 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.01 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 34 0.37 4 -0.73 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 0.3 8 0.36 9 0.18 > 11 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 1 14 18 22 23 rings 6 13 16 17 20 21 24 rings 6 19 25 26 27 28 29 rings > 29 > 2 > 0 > 0 > 0 > 0 > 1 > 4 > 031D925300000001 > 58.7897 > 40.597 > 10074138 170 18191304879900389145 10688039 33 18409726279146198344 10940486 97 17773315845408493431 11578080 2 17702666527795823824 12166972 35 17385722513154543966 12422481 6 18059864951705041521 12516196 113 18410859893173370827 12788726 201 18261968405000141750 13540713 4 17915462688716721670 13782708 43 17605558971403055483 14028597 1 17822009761958335987 14068700 686 18270686368151436486 14840074 17 18059857332738831686 17349148 13 17458633280992253522 1813 80 18341621455005569625 18393751 57 18058155306462553978 18785283 64 17977676633965147471 20739085 24 18126565854015316633 20775438 99 17694477274845120933 21049683 118 17686334274692555545 21304303 282 17755835564230448853 21344244 78 18057902405802621275 21641784 216 18193586469227496836 21703447 108 18197776609679241406 22182313 1 17845369960517097100 24771293 8 18059009617547285211 3187 122 18410290294314942532 3886686 26 17470431947091770802 469060 322 18336845112075426105 508706 21 18195806267857102356 6004065 56 18268144435029069311 613672 6 18410585010807987707 6913067 236 18202555190271171774 7399639 24 18130785633999019854 9658208 31 17836094376913843084 > 569.24 13.66 5.74 1.94 4.02 11.18 0.17 -13.86 6.13 -6.35 -1.28 2.01 -1.16 1.48 > 1203.174 > 317.6 > 2 5 10 $$$$