441306 -OEChem-03282419593D 74 76 0 1 0 0 0 0 0999 V2000 -0.7117 -0.1238 0.2893 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1047 0.2952 0.0882 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5914 0.5968 1.4956 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2359 -2.3729 2.3982 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7737 2.1520 -0.8572 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9586 1.6527 0.4551 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1318 1.3652 0.6572 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2824 -3.7887 0.2091 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7269 -3.3443 -0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7476 0.0748 -1.4365 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6253 2.5585 1.1515 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1263 0.4966 -1.2948 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3385 -1.3953 0.8252 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2808 -2.4239 -0.3202 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9919 -1.2326 1.5808 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1930 -1.0185 0.6447 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2772 -2.0430 -0.5030 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9301 -2.1678 -1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1283 0.0316 0.2688 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0114 1.2500 -0.9442 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5052 0.9262 -0.9209 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5269 1.6708 0.4607 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0141 0.7039 1.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7257 1.2589 0.9385 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7879 -4.7219 -0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1148 3.1106 0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0394 2.6244 0.7952 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2047 3.1424 -0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7953 -6.1434 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6733 -0.0023 -2.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4590 2.0874 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6013 2.8987 -1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8686 1.8818 -0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0897 -1.7096 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1786 -2.2821 -0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 -0.3760 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1286 -1.1029 1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0171 -1.6903 -1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7510 -1.2247 -1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 -2.9250 -2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6166 -0.9427 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2089 2.0943 -1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1625 0.4441 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8756 -3.8399 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4661 -0.2909 1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2960 1.0582 2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6555 -3.2542 0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 -3.9955 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6487 0.9578 1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0505 -2.2058 2.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8125 -4.4590 -1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1736 -4.7128 -1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4384 3.8071 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6075 3.4399 1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0378 3.2250 0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7280 0.1588 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5361 3.3322 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9974 2.6692 -1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2660 1.8544 1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 2.6473 -1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9851 4.2161 -0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2144 -6.4666 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4358 -6.2302 0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1755 -6.8334 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6559 -0.1637 -3.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0886 0.8910 -3.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2667 -0.8574 -3.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9120 3.4216 -2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5280 2.2595 2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2111 3.4876 1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5559 2.1830 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0956 2.5151 -1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0866 0.4079 -1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0631 -0.0920 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 16 1 0 0 0 0 2 24 1 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 50 1 0 0 0 0 5 21 1 0 0 0 0 5 58 1 0 0 0 0 6 22 1 0 0 0 0 6 59 1 0 0 0 0 7 24 1 0 0 0 0 7 31 1 0 0 0 0 8 14 1 0 0 0 0 8 25 1 0 0 0 0 8 44 1 0 0 0 0 9 17 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 20 1 0 0 0 0 10 30 1 0 0 0 0 10 56 1 0 0 0 0 11 27 1 0 0 0 0 11 69 1 0 0 0 0 11 70 1 0 0 0 0 12 33 1 0 0 0 0 12 73 1 0 0 0 0 12 74 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 27 1 0 0 0 0 24 49 1 0 0 0 0 25 29 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 32 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 68 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 M END > 441306 > 1 > 1 34 43 6 42 35 33 23 24 44 5 48 18 27 26 40 2 28 31 14 12 20 45 8 41 21 15 32 38 29 16 49 17 10 11 22 13 39 47 3 25 7 9 36 19 30 46 4 37 > 42 1 -0.56 10 -0.9 11 -0.99 12 -0.99 13 0.28 14 0.27 15 0.28 16 0.28 17 0.27 19 0.56 2 -0.56 20 0.27 21 0.28 22 0.28 23 0.28 24 0.56 25 0.27 27 0.27 28 0.14 3 -0.56 30 0.27 31 -0.06 32 -0.29 33 0.41 4 -0.68 44 0.36 47 0.36 48 0.36 5 -0.68 50 0.4 56 0.36 58 0.4 59 0.4 6 -0.68 68 0.15 69 0.36 7 -0.36 70 0.36 73 0.36 74 0.36 8 -0.9 9 -0.99 > 11.2 > 23 1 1 acceptor 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 12 cation 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 6 13 14 15 16 17 18 rings 6 3 19 20 21 22 23 rings 6 7 24 27 28 31 32 rings > 33 > 11 > 0 > 0 > 0 > 0 > 1 > 1 > 0006BBDA00000001 > 66.9308 > 116.831 > 10483366 6 18195545718372021006 11513181 2 18199751345209505676 12788726 201 17254262939952916304 13583140 156 17531796957920887043 14114211 80 18339377317372057013 14713325 29 18124884718259415326 14790565 3 18339935809597759712 15439362 3 18341337704297682780 15664445 248 17836942104621065286 17138139 8 17626633310555775831 19311894 1 18267307715074619732 21033648 144 18113615656208643789 21307412 95 17985297182344680710 22393880 68 17703783730368193313 22907989 373 17761210316342878589 23558518 356 17974845387402665400 23559900 14 17978231552704304251 238 59 18335685148967769493 283562 15 17687458379498253330 38695281 34 18411428297423495532 474 4 18340202999428250217 508706 21 18198920286560282334 6287921 2 18198618844059208909 > 613.13 10.66 6.11 1.74 0.48 10.13 0.29 -11.42 3.78 0.03 0.39 -1.21 -0.05 -1.35 > 1251.417 > 350.2 > 2 5 10 $$$$