60185693 -OEChem-03282408463D 87 92 0 1 0 0 0 0 0999 V2000 0.7978 -1.0786 1.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5058 1.5384 -2.4323 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4891 1.6089 -3.8149 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5139 0.1771 -0.7928 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9005 1.5332 1.4867 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7662 1.8829 -0.9417 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3480 -1.6934 -0.8728 N 0 0 2 0 0 0 0 0 0 0 0 0 3.4147 1.9553 0.7937 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8897 0.5509 0.4366 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2628 -0.8305 0.0971 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1444 1.7018 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3131 -1.9435 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1082 2.3811 -1.9995 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5500 0.5670 1.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0877 1.5210 -1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9601 1.1076 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5466 -0.1284 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 -2.2608 0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3129 -1.2886 -0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3502 -0.0233 1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3783 -2.2856 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2449 1.2929 1.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3041 1.3211 -3.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5820 -2.4039 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4671 3.6639 -2.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8965 -2.0908 -2.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3379 -1.7099 0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1086 3.3708 0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0510 -1.4007 -1.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1606 -0.9213 1.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2082 -3.3762 -1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9074 1.7587 2.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7920 -0.3948 0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 -2.4884 -2.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8282 -0.4708 3.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9408 -3.4751 -2.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7016 0.8497 3.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5986 -2.4152 1.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4630 0.2328 1.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3109 -1.8089 2.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7438 -0.4901 2.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5290 1.0639 -1.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3436 2.4612 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0377 2.4384 0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6731 0.7715 -0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1946 -0.7685 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3372 2.6548 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 1.5293 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7035 -2.0367 1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8596 -2.9230 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0814 2.6380 -1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8238 0.3318 2.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3713 -0.1414 1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9571 1.5595 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 -3.1487 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2738 -2.3245 1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5248 1.2800 -3.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4277 0.3349 -2.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3737 -3.4530 -0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2603 -2.4394 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3885 3.5150 -3.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6807 4.3914 -1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2558 4.1243 -3.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8247 -3.1814 -2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6031 -1.7304 -2.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9196 -1.6849 -2.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0199 3.9157 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7532 3.7401 -0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3464 3.5123 1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7780 -0.6396 -2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2695 -1.9544 1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 -4.1636 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8134 2.7848 3.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4354 -2.5653 -3.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4520 -1.1602 3.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7926 -4.3248 -3.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2283 1.1796 4.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5935 0.9040 -4.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2586 -3.4398 1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5210 -2.3589 3.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2833 -0.0217 3.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5308 0.6661 -1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4455 1.1080 -2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2556 3.0383 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5225 2.9743 -1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9833 2.2060 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2087 3.4369 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 15 2 0 0 0 0 3 23 1 0 0 0 0 3 78 1 0 0 0 0 4 33 1 0 0 0 0 4 42 1 0 0 0 0 5 39 1 0 0 0 0 5 44 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 12 1 0 0 0 0 7 24 1 0 0 0 0 7 26 1 0 0 0 0 8 16 1 0 0 0 0 8 22 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 45 1 0 0 0 0 10 12 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 23 1 0 0 0 0 13 25 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 21 1 0 0 0 0 19 29 2 0 0 0 0 20 22 1 0 0 0 0 20 30 2 0 0 0 0 21 31 2 0 0 0 0 22 32 2 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 27 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 33 2 0 0 0 0 27 38 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 34 1 0 0 0 0 29 70 1 0 0 0 0 30 35 1 0 0 0 0 30 71 1 0 0 0 0 31 36 1 0 0 0 0 31 72 1 0 0 0 0 32 37 1 0 0 0 0 32 73 1 0 0 0 0 33 39 1 0 0 0 0 34 36 2 0 0 0 0 34 74 1 0 0 0 0 35 37 2 0 0 0 0 35 75 1 0 0 0 0 36 76 1 0 0 0 0 37 77 1 0 0 0 0 38 40 2 0 0 0 0 38 79 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 40 80 1 0 0 0 0 41 81 1 0 0 0 0 42 43 1 0 0 0 0 42 82 1 0 0 0 0 42 83 1 0 0 0 0 43 44 1 0 0 0 0 43 84 1 0 0 0 0 43 85 1 0 0 0 0 44 86 1 0 0 0 0 44 87 1 0 0 0 0 M END > 60185693 > 1 > 1 52 55 66 50 6 28 64 44 59 70 34 25 39 87 30 53 40 65 8 16 47 84 62 36 57 23 12 78 19 83 29 58 13 27 43 32 42 61 22 26 67 33 51 18 31 17 35 7 80 54 73 21 60 9 46 69 24 10 20 41 63 2 82 49 48 38 37 45 85 86 75 14 3 74 5 77 72 68 56 81 4 71 15 11 79 76 > 51 1 -0.56 10 0.28 11 0.3 12 0.27 13 0.3 15 0.71 16 -0.24 17 -0.05 18 0.42 19 0.05 2 -0.57 21 -0.14 22 -0.15 23 0.28 24 0.41 26 0.27 27 -0.14 28 0.26 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.08 4 -0.36 40 -0.15 41 -0.15 42 0.28 44 0.28 5 -0.36 6 -0.66 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.4 79 0.15 8 0.05 80 0.15 81 0.15 > 8.2 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 cation 5 8 16 17 20 22 rings 6 19 21 29 31 34 36 rings 6 20 22 30 32 35 37 rings 6 27 33 38 39 40 41 rings 7 4 5 33 39 42 43 44 rings > 44 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03965C5D00000001 > 149.368 > 66.077 > 12156800 1 14170806331169953518 12422481 6 18336252501172667314 12633046 712 15213601017189456177 12664476 115 18340504295805937891 13947947 63 16701438165995248514 144659 39 16845573140452335569 14950920 106 17386288808998265579 15484559 13 15445564181725580571 15840311 113 17917162611181893043 1979834 28 18271253806150483666 20511986 3 16702290261240883799 21033648 29 18341896256162499291 22149856 69 17843990219723198235 23559900 14 18130799936081742782 244849 19 18055904395401254372 25222932 49 17098348789726247242 25223398 141 17317600985780781838 32027 91 17774168872662558542 460360 51 18409738356815501587 563151 74 17632281368321660700 > 861.21 14.29 4.04 3.77 10.54 1.35 -0.87 -2.79 11.41 -2.26 -1.87 -1.32 -1.18 3.73 > 1870.701 > 468.6 > 2 5 10 $$$$