54585164 -OEChem-04172423043D 51 55 0 0 0 0 0 0 0999 V2000 4.3637 -2.6451 -0.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4335 1.2524 -1.2812 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0899 1.7612 0.7854 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7203 -2.1536 0.2791 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2518 -1.1794 0.2605 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 1.5853 0.0138 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6017 -0.2312 1.2301 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1299 -0.4389 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1906 0.9611 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2888 -0.3071 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4233 -0.5359 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4825 0.8268 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1113 -1.0520 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9241 -0.7585 1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0081 1.6963 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2288 1.0730 0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8346 -0.5723 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5718 -0.9720 0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5769 -1.3969 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7061 1.5674 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3755 0.6796 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1382 -1.6690 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8908 -1.2446 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3320 2.5539 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2199 0.8351 -1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9827 -1.5136 -1.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5236 -0.2616 -1.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5257 -2.4781 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5202 2.8654 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5545 -3.2965 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5358 2.0467 -1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6862 3.0022 0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1503 -2.1357 0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 -0.2470 2.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8389 -1.8190 1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0407 2.7793 0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1151 1.6999 0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4277 0.7135 1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7237 -2.6505 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3536 -0.3782 0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9804 2.9960 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6767 1.7753 -1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2189 -2.3673 -2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1809 -0.1418 -2.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5600 -2.7405 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2716 3.5947 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5494 -4.3152 -0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2233 1.9139 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3510 3.7505 1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7787 2.9620 0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3401 3.3376 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 30 1 0 0 0 0 2 20 1 0 0 0 0 2 31 1 0 0 0 0 3 21 1 0 0 0 0 3 32 1 0 0 0 0 4 18 2 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 38 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 22 39 1 0 0 0 0 23 28 1 0 0 0 0 23 40 1 0 0 0 0 24 29 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 30 2 0 0 0 0 28 45 1 0 0 0 0 29 31 2 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > 54585164 > 1 > 1 9 39 56 53 24 44 37 36 57 67 26 49 74 81 47 60 13 54 71 15 5 35 72 68 20 75 3 11 48 19 40 45 78 8 7 16 46 12 38 29 76 70 79 30 17 59 51 42 55 73 41 2 28 62 23 43 32 61 33 77 64 10 52 21 65 80 25 4 31 63 14 82 22 18 6 58 50 27 34 66 69 > 46 1 -0.28 10 0.09 11 0.36 12 0.36 13 -0.15 14 0.44 15 -0.15 16 -0.15 17 -0.14 18 0.54 19 0.09 2 -0.28 20 0.09 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.01 31 -0.01 32 0.28 33 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.57 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 5 -0.62 6 -0.62 7 -0.73 8 0.31 9 0.31 > 7 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 5 1 19 23 28 30 rings 5 2 20 24 29 31 rings 6 17 21 22 25 26 27 rings 6 5 6 8 9 11 12 rings 6 8 9 10 13 15 16 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0340E74C00000001 > 87.3506 > 60.952 > 10554248 39 18334575745935105934 10835480 77 18261393390077670448 11408170 132 18334014965082918900 11475781 23 16949998153477831506 12082328 90 18411699899077559791 12838862 33 18339917247250266216 13008946 170 18131344246615675680 13383665 225 17677066680825439284 13533116 47 18413673509115993266 14856354 85 13984669170406522395 15064981 113 17845358978755408653 15064986 266 18411422813810425547 15082195 135 18041289845737787332 15183329 4 17917714621531630399 15276724 80 18409165493793348453 1577012 14 18202290203858130737 19958102 18 18187363203839824391 20028762 73 18201720605058828742 21150785 3 17632580504246389453 21279426 13 18186805777140726867 21792934 111 18409720743286840536 23081809 10 18131637776911165955 23522609 53 17916051047032411633 24771750 20 17320156615686770693 249057 25 17988932119655361306 255183 451 18127702535403506558 2747138 104 13183020761332869647 3004659 81 18260267426173651474 3633792 109 18408321064367139235 4073 2 18041285472970242210 4144715 1 17677628612480564649 4169191 19 18115033016649320637 45377200 153 15984259785133171727 504579 68 18201444700827956022 531348 171 18272367556502031623 6086070 43 17561086903596499425 6328613 192 18335139808612207905 6698420 124 18041006086497202361 9831232 110 18058738979248433886 9962374 69 18340477903649057230 > 620.12 24.64 3.29 1.14 20.19 0.1 0.29 2.3 7.04 -5.06 0.16 1.71 -0.01 -1.38 > 1393.629 > 327.6 > 2 5 10 $$$$