51345576 -OEChem-04192414103D 60 63 0 1 0 0 0 0 0999 V2000 1.3018 -0.3646 -1.9459 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7504 0.3247 -2.8845 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3854 -4.5717 0.5129 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7344 1.6943 -1.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6447 1.0847 0.9765 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9781 1.0494 -0.6639 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9467 -2.2913 0.3116 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2497 2.0122 -2.0379 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0233 2.6457 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4099 0.4777 -1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9886 2.3192 0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3807 0.2022 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3766 1.9716 -3.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4003 1.0134 -1.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0638 -1.1099 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3887 3.8967 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 3.2429 1.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0623 0.2747 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3433 -2.2985 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 4.8085 1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5320 0.4279 1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6757 4.4824 2.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4574 -1.1410 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6620 -0.6518 -1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6013 -0.3455 1.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2011 -1.2720 0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0164 -3.5183 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7314 -1.4252 -0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1307 -2.3608 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9080 1.4120 2.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4102 -3.5495 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3445 -2.0996 1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 -3.3859 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3627 -2.9547 0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7084 2.9930 -1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6429 0.9682 -3.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 2.5930 -3.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3285 2.3672 -4.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3703 4.2360 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5773 1.7043 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0558 2.9955 2.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 5.7730 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9309 5.1893 2.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0327 -0.2235 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3579 -0.8367 -2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9701 -0.2318 2.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5367 -4.4819 0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1888 -2.1466 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2157 -2.3852 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8520 1.1712 2.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9942 2.4290 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3953 1.4061 3.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 -1.3794 0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9358 -4.4986 0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0111 -2.3731 0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9483 -1.5506 1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9731 -3.0163 1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9876 -3.7765 0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4947 -2.0990 1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6658 -2.6910 -0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 14 2 0 0 0 0 3 33 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 6 40 1 0 0 0 0 7 19 1 0 0 0 0 7 33 1 0 0 0 0 7 53 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 12 1 0 0 0 0 11 17 2 0 0 0 0 12 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 15 19 1 0 0 0 0 15 23 2 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 17 22 1 0 0 0 0 17 41 1 0 0 0 0 18 21 2 0 0 0 0 18 24 1 0 0 0 0 19 27 2 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 25 1 0 0 0 0 21 30 1 0 0 0 0 22 43 1 0 0 0 0 23 29 1 0 0 0 0 23 44 1 0 0 0 0 24 28 2 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 26 32 1 0 0 0 0 27 31 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > 51345576 > 1 > 1 41 40 35 87 97 32 56 34 28 79 67 13 30 17 70 53 37 23 65 58 49 61 25 4 89 93 48 15 16 46 27 75 7 86 80 92 44 19 76 81 31 22 54 38 24 18 84 36 66 72 14 11 96 3 91 74 10 62 43 69 33 29 47 8 26 71 45 21 88 90 59 64 68 94 73 83 82 42 5 2 85 55 20 78 63 51 95 52 77 60 12 50 9 57 39 6 > 46 1 -0.57 10 0.63 11 0.18 12 0.36 14 0.57 15 0.09 16 -0.15 17 -0.15 18 0.12 19 0.12 2 -0.57 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.14 31 -0.15 32 0.14 33 0.57 34 0.06 39 0.15 4 -0.48 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.63 53 0.37 54 0.15 6 -0.55 7 -0.55 8 0.36 9 0.12 > 7 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 6 15 19 23 27 29 31 rings 6 18 21 24 25 26 28 rings 6 4 5 9 10 11 12 rings 6 9 11 16 17 20 22 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 27 > 030F78A800000001 > 123.2245 > 50.777 > 10794284 68 17773340975483947704 12104220 1 18198621039426125562 12107698 1 17560255724588067945 12156800 1 16108165567196385199 12633257 1 18050269651147502929 12677640 9 18197220253196516897 12786520 15 17912395072581667011 12788726 201 18197509428764369118 13103583 49 18058178228016931161 13135754 10 17623586250038610942 13402501 40 18187082810926372947 13533116 47 18339084916783885979 13583140 156 18343012320652691533 150020 26 18042709340797191907 15297060 5 17614582744308720444 15324884 4 17824794902105223109 19315092 285 18129945697599609211 1979834 28 17971755721311175473 20775530 9 18115308865192084067 21133410 38 17838898492907031231 21756936 100 16834874042054196952 22907989 373 11389518194399066948 23559900 14 18113615703759447165 244849 19 18190716753191784757 3737641 26 18051699845525011550 392239 28 18268139856635642970 4616759 239 17474358311852102594 463206 1 18336558118435258483 469060 322 15653856257149181161 484985 159 17614844011363569818 50150288 127 16980954646023804968 5309563 4 18339078194622231379 57527358 35 14905627948020908232 57816373 69 18343871004911358151 581034 39 17325778470521645852 86090 222 17967534618483587467 > 662.17 9.38 6.28 2.26 9.93 1.88 1.69 -9.5 -3.74 -6.09 -3.05 0.89 2.26 1.03 > 1445.217 > 357.2 > 2 5 10 $$$$