50938263 -OEChem-05102408233D 62 66 0 0 0 0 0 0 0999 V2000 5.5792 -2.7965 -0.1617 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0241 0.7926 2.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2208 3.7109 -0.9246 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4960 2.1097 -0.8167 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7645 0.2058 1.0818 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8399 -0.1291 -0.6870 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5760 2.2524 0.7754 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1295 -0.6509 -1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8149 -1.1561 -0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5970 0.5162 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 3.1478 1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4128 1.7114 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9867 -1.0494 1.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7382 1.0619 1.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5880 -1.7853 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3723 -2.2782 0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3593 2.6518 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8460 2.6531 0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6524 1.2491 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3396 1.7340 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4329 -2.2289 1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6171 -0.3501 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8429 2.3773 1.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0960 2.4695 -0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2226 2.0379 -1.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0896 1.9177 1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3428 2.0100 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4241 -0.0270 -1.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2270 1.1671 -2.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2790 -3.2675 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0723 -2.2875 0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4035 -4.4233 -0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7642 -4.3646 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5576 -3.3847 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8536 -5.5970 -1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9757 -1.0202 -2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8845 0.1402 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9100 -0.7463 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5506 -1.5444 -1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5206 3.2341 2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6516 4.1600 0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0524 -1.1557 2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4926 -1.0155 2.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4967 -2.2439 -0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8118 -1.4261 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5720 -1.9301 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6502 -3.0983 0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8651 -1.2711 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6632 2.5149 2.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3371 2.6858 -1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0855 2.9669 -2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8592 1.7046 1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5276 1.8713 -2.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2136 -0.7056 -1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8547 1.4213 -3.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3366 -3.2552 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 -1.4937 1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4325 -5.1696 -0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5044 -3.4184 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4103 -6.5095 -0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1921 -5.7799 -0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9112 -5.4229 -2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 14 2 0 0 0 0 3 17 2 0 0 0 0 4 19 2 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 15 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 16 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 22 2 0 0 0 0 11 18 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 17 1 0 0 0 0 12 25 2 0 0 0 0 13 21 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 30 2 0 0 0 0 21 31 1 0 0 0 0 22 28 1 0 0 0 0 22 48 1 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 24 50 1 0 0 0 0 25 29 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 33 1 0 0 0 0 30 56 1 0 0 0 0 31 34 2 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > 50938263 > 1 > 1 71 62 69 24 63 89 13 56 74 87 93 32 33 84 36 72 94 38 51 49 83 99 54 80 44 98 4 95 48 18 11 61 78 64 50 55 52 82 81 76 66 12 37 21 60 26 28 91 92 86 19 29 59 88 85 96 58 30 27 68 39 42 25 75 22 79 47 67 8 97 23 41 45 7 31 34 90 40 65 77 5 6 15 2 73 46 35 16 70 14 9 17 10 53 20 3 57 43 > 47 1 -0.56 10 0.12 11 0.44 12 0.09 13 0.44 14 0.69 15 0.28 16 0.28 17 0.54 18 -0.14 19 0.54 2 -0.57 20 0.09 21 -0.14 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 -0.57 30 -0.15 31 -0.15 32 -0.14 33 -0.15 34 -0.15 35 0.14 4 -0.57 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 58 0.15 59 0.15 6 -0.66 7 -0.42 8 0.3 9 0.3 > 7.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 1 6 8 9 15 16 rings 6 10 12 22 25 28 29 rings 6 18 20 23 24 26 27 rings 6 21 30 31 32 33 34 rings 6 5 7 10 12 14 17 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0309419700000001 > 101.8018 > 45.7 > 10462674 296 17403739342647651254 10483366 6 18337664218901308941 10928967 22 17835830824930565098 11093857 51 18049975854141747971 11513181 2 17769380418203935286 12355185 1 18058993039068585431 12422481 6 17975155428729595619 12977781 61 17912341410727287376 14040222 220 18336845159499538422 14910302 57 18408597084915283904 15001296 14 18335139821671118418 15448158 6 17910685585002638611 17627616 140 17905049149106798446 17809404 112 18056185015304706024 19958102 18 18335132068606790020 20764821 26 18338806705175517006 20775438 99 17552598815990945383 20775530 9 17982742062343424554 21344244 181 18340752850200806837 23559900 14 18337950194360921040 23572383 38 18341887528678008448 3027735 51 18196933258390063441 32027 91 18342739628841455040 325973 47 18123477072824863270 3383291 50 18341043047396914971 354706 109 18123727808941572296 3729539 64 18411695466122677547 4394409 98 18119512267932782730 463206 1 18341614853567138705 5085150 59 18193260911133486874 508706 21 18261667203038596399 59444896 2 17127617463383644305 66674814 147 18337945671743702900 > 681.86 12.91 6.46 1.73 16.19 7.75 -0.22 2.12 6.21 -2.58 0.61 -1.52 -0.83 1.69 > 1492.62 > 365.5 > 2 5 10 $$$$