53383332 -OEChem-04252400013D 57 61 0 1 0 0 0 0 0999 V2000 0.9329 -1.1192 -1.8189 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5535 -1.0544 -1.0487 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6003 -0.0940 -2.1017 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7591 -0.3216 -0.6255 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3217 0.0369 0.6033 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4237 1.9198 0.6367 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -0.0762 -1.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0987 -0.2998 -1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 1.3297 -2.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6391 0.7971 -0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9558 2.4239 -1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4203 2.1856 -1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7629 -0.9381 0.5901 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4727 -0.8266 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2678 -2.3419 0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 1.1070 1.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3919 -0.1190 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3617 2.0126 1.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8731 -2.5470 1.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9521 -3.4326 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4537 0.9599 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7491 1.2767 2.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3733 3.0691 2.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3299 -3.8431 1.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4954 -4.7286 0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5727 0.9236 -1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7274 2.3326 3.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6456 -4.9339 1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3346 3.2288 3.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6504 1.7589 -1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3878 1.2199 -2.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7079 0.0937 -2.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3650 -0.8028 -2.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7040 -0.3235 -2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2213 -1.2743 -0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3466 1.5087 -2.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9190 1.4027 -3.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7105 0.6366 -0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1576 0.7377 0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3584 2.4652 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8507 3.3988 -1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7563 2.9480 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0357 2.2975 -1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0867 -0.0405 0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 -0.7884 1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4171 -1.7262 2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8557 -3.3107 -0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6192 0.6376 2.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1975 3.7789 2.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2144 -4.0037 2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0309 -5.5785 0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5418 2.4549 4.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9996 -5.9431 1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3538 4.0514 4.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8823 2.6464 -0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3005 1.6040 -2.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8726 -0.6429 -3.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 17 2 0 0 0 0 3 26 1 0 0 0 0 3 32 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 44 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 21 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 45 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 22 2 0 0 0 0 17 21 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 19 46 1 0 0 0 0 20 25 2 0 0 0 0 20 47 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 22 48 1 0 0 0 0 23 29 1 0 0 0 0 23 49 1 0 0 0 0 24 28 2 0 0 0 0 24 50 1 0 0 0 0 25 28 1 0 0 0 0 25 51 1 0 0 0 0 26 30 2 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 53383332 > 1 > 1 55 5 23 47 22 19 14 58 35 46 42 11 40 39 32 24 48 54 53 49 45 57 41 33 7 18 36 31 10 43 15 51 17 6 38 16 44 4 25 56 20 50 21 37 52 26 13 30 27 9 29 28 3 2 34 8 12 > 40 1 -0.57 13 0.5 14 0.57 15 -0.14 16 0.12 17 0.63 18 0.18 19 -0.15 2 -0.57 20 -0.15 21 0.53 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.05 27 -0.15 28 -0.15 29 -0.15 3 -0.28 30 -0.15 31 -0.15 32 -0.01 4 -0.73 44 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.63 7 0.3 > 7.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 acceptor 5 3 26 30 31 32 rings 6 15 19 20 24 25 28 rings 6 16 18 22 23 27 29 rings 6 5 6 16 17 18 21 rings 6 7 8 9 10 11 12 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E90A400000001 > 81.7565 > 50.809 > 10721379 63 17901376793333601415 11297750 10 17691969679759411914 11377469 6 17403726762756837211 11421498 54 18199461074345221287 11725454 13 16660652825444148693 11763715 3 17555431960971404051 12156800 1 17610031822578039089 12160290 23 17611231317124655386 12293681 160 18343578534089570051 12633257 1 13190344595099715444 12655364 131 18192707835959271210 12788726 201 17629479692820346105 13009979 54 17408228180393160803 14400156 260 17630320832348904441 15082195 135 17537118530144267853 15775530 1 17550377883627194051 15842332 3 17695912120518534883 17980427 26 17544794164281296758 19319366 153 18054248543647768097 20505436 4 17338188224256268744 22149856 69 14896371752148352465 23419403 2 17625273287164446811 266924 1 17911517597392310811 266924 78 17683554760942347387 3633792 109 18264762161294335222 376196 1 16877939395709813565 4066623 53 17541940240445096607 4280585 95 16916488329182618340 4409770 3 18265060313044013418 48014 12 17686361054684779508 57527585 103 17981081701306839332 57527585 21 17558020417602124764 6677587 24 17026237130613546711 6823239 73 16701153366724107717 > 625.99 8.98 5.3 3.5 4.89 7.89 -1.45 -7.53 11.36 -0.71 -4.5 -1.96 -3.07 0.21 > 1376.91 > 332.5 > 2 5 10 $$$$