3541567 -OEChem-05251300013D 51 54 0 0 0 0 0 0 0999 V2000 2.7895 -0.0023 -0.8702 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -0.0027 1.4317 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0320 1.2084 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0293 -1.2076 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7254 -0.0004 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0536 0.0027 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3572 1.2099 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3599 -1.2061 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7251 2.4812 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 -2.4823 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4946 0.0046 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 -0.0016 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9489 3.0893 1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1624 3.0912 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 -3.0925 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 -3.0918 1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2966 0.0023 0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0821 0.0066 -1.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6137 4.3142 1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8273 4.3159 -0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8185 -4.3191 -0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6003 -4.3183 1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6860 0.0021 0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4714 0.0066 -1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0530 4.9274 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0402 -4.9320 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2734 0.0044 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2212 -0.0048 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7113 -0.0053 -2.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9004 2.1526 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9052 -2.1476 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6133 2.6241 2.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9950 2.6272 -1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9929 -2.6275 -1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6022 -2.6263 2.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8549 0.0002 1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4716 0.0080 -2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7897 4.7903 2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1698 4.7931 -1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1616 -4.7968 -1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7731 -4.7954 2.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3106 0.0002 1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9288 0.0083 -2.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5709 5.8808 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5556 -5.8867 0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3552 0.0044 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5873 0.8887 -0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 -0.8999 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8041 -0.0072 -2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3359 -0.8840 -2.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 0.8749 -2.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 28 1 0 0 0 0 2 12 2 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 13 19 1 0 0 0 0 13 32 1 0 0 0 0 14 20 2 0 0 0 0 14 33 1 0 0 0 0 15 21 1 0 0 0 0 15 34 1 0 0 0 0 16 22 2 0 0 0 0 16 35 1 0 0 0 0 17 23 1 0 0 0 0 17 36 1 0 0 0 0 18 24 2 0 0 0 0 18 37 1 0 0 0 0 19 25 2 0 0 0 0 19 38 1 0 0 0 0 20 25 1 0 0 0 0 20 39 1 0 0 0 0 21 26 2 0 0 0 0 21 40 1 0 0 0 0 22 26 1 0 0 0 0 22 41 1 0 0 0 0 23 27 2 0 0 0 0 23 42 1 0 0 0 0 24 27 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 3541567 > 0.8 > 1 2 > 39 1 -0.43 12 0.63 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 0.09 7 -0.15 8 -0.15 > 6 > 5 1 2 acceptor 6 10 15 16 21 22 26 rings 6 11 17 18 23 24 27 rings 6 3 4 5 6 7 8 rings 6 9 13 14 19 20 25 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00360A3F00000001 > 103.5517 > 25.374 > 10006869 2 17402087429099912417 10074138 170 16388431050661632299 10305334 12 17689959708822653264 10411042 1 18050844421394442691 10930396 42 18268967901066852032 1100329 8 18339359802832384696 12160290 23 16970544418439873419 12788726 201 17110146128801285907 13140716 1 18266453398771157521 13149001 5 18195264427604215212 13692114 37 17623838428784958202 13911987 19 18189925108950579854 13955234 65 18410293627720929675 14955137 171 18410858763121737986 15439362 3 18196372747989291364 15664445 248 18341337708286805516 15775530 1 17691418820518087324 16728300 4 17464776188374514426 17980427 26 18196631081533622213 20739085 24 18127422146483309003 20775438 99 17697584847066743958 20905425 154 17981609260883144790 21120745 212 17835816196197679772 22033318 11 17697065573590681097 2255824 54 18340480162199864201 23558518 356 17762605588156349270 23559900 14 18200876295759828481 23929065 36 16758012703146550249 283562 15 18266755580197067836 3178227 256 18337685195025567859 3380486 145 17693047999896911655 3886686 26 17477442828256406824 4353968 344 17910972244986195038 463206 1 18411134714660431159 57527452 28 15625959611765495420 6669772 16 18268149945070690068 6677587 24 16027515620441653941 > 585.07 9.01 6.92 1.57 17.39 0.03 -0.2 -0.04 -3.47 -9.92 1.91 -0.73 0 0.01 > 1297.337 > 314.8 > 2 5 10 $$$$