69952398 -OEChem-04242417233D 76 79 0 0 0 0 0 0 0999 V2000 -6.8399 -1.0871 -3.0828 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2555 1.0520 2.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6830 -1.2265 2.2962 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8956 -5.2707 0.2011 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4113 -0.1567 -0.4272 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6269 -0.2014 -0.1835 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6284 0.9815 -0.3232 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8031 3.1292 -0.5452 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2653 1.9773 -0.9944 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6556 -1.3940 -0.1145 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9936 -6.1996 0.3409 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9470 -1.4813 -0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5988 0.2383 -1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6972 -0.1515 1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6667 -1.4650 -2.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2803 0.2133 -2.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5990 1.2661 1.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2144 1.8589 1.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0046 0.9873 1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2228 -0.1531 1.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5183 2.0821 0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4739 0.9093 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2542 2.0666 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9559 -0.1957 1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7829 0.9313 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 1.3137 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0116 -0.2663 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8218 0.9656 -1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 1.9893 0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4319 3.0269 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1775 1.2930 -1.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8953 2.3169 0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2756 0.2416 -2.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6873 2.3754 1.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7143 1.9687 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8858 -2.6272 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8154 -2.3547 2.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8330 -3.8099 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1164 -5.1436 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0250 -1.7546 -0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7065 -2.2418 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4309 -0.4490 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9237 1.2498 -0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6842 -0.5782 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9742 -0.7784 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8464 -0.7812 -2.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3776 -2.4659 -2.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1802 0.4480 -3.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5150 0.9541 -2.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3604 1.9220 1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7979 1.2197 2.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1846 2.8665 1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0295 1.9370 0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0997 2.9966 0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3171 -1.0615 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1164 -1.0763 -0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 1.7930 -0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7898 3.8862 -1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8293 1.0268 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3300 2.8435 1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9308 0.3600 -3.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2980 0.6350 -2.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1908 -0.8289 -2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2784 2.8221 2.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1846 1.4970 2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9363 3.1122 1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7700 2.2233 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2793 -2.7644 -0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2170 -2.6119 0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3451 -3.1148 2.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9008 -2.1128 2.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6094 -2.7970 1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5074 -3.8507 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4578 -3.6820 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0004 -6.0706 0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6547 -7.1521 0.4264 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 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 37 1 0 0 0 0 4 39 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 25 1 0 0 0 0 6 27 1 0 0 0 0 6 56 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 57 1 0 0 0 0 8 23 1 0 0 0 0 8 30 2 0 0 0 0 9 25 2 0 0 0 0 9 30 1 0 0 0 0 10 27 2 0 0 0 0 10 36 1 0 0 0 0 11 39 1 0 0 0 0 11 75 1 0 0 0 0 11 76 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 16 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 17 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 21 23 2 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 24 55 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 28 31 1 0 0 0 0 28 33 1 0 0 0 0 29 32 2 0 0 0 0 29 34 1 0 0 0 0 30 58 1 0 0 0 0 31 35 2 0 0 0 0 31 59 1 0 0 0 0 32 35 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 38 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 38 39 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 M END > 69952398 > 1.2 > 6 53 77 46 65 62 55 48 67 37 66 30 25 79 57 71 52 42 58 56 59 19 45 75 78 76 72 73 54 63 18 16 38 35 34 61 44 43 74 29 36 60 3 50 32 47 7 51 27 9 33 64 40 20 69 14 68 21 49 70 31 41 39 28 17 8 1 12 15 4 13 5 22 10 24 11 26 2 23 > 47 1 -0.56 10 -0.7 11 -0.8 12 0.27 13 0.27 14 0.27 15 0.28 16 0.28 18 0.28 19 0.08 2 -0.36 20 0.08 21 -0.15 23 0.31 24 -0.15 25 0.41 26 0.1 27 0.55 28 -0.14 29 -0.14 3 -0.36 30 0.47 31 -0.15 32 -0.15 33 0.14 34 0.14 35 -0.15 36 0.25 37 0.28 38 0.06 39 0.57 4 -0.57 5 -0.81 54 0.15 55 0.15 56 0.4 57 0.4 58 0.15 59 0.15 6 -0.55 60 0.15 67 0.15 7 -0.55 75 0.37 76 0.37 8 -0.62 9 -0.62 > 14.2 > 14 1 1 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 donor 3 8 9 30 cation 4 6 7 10 27 cation 6 1 5 12 13 15 16 rings 6 19 20 21 22 23 24 rings 6 26 28 29 31 32 35 rings 6 8 9 22 23 25 30 rings > 39 > 0 > 0 > 0 > 0 > 0 > 1 > 21 > 042B638E00000006 > 144.0205 > 71.127 > 10462385 53 18333449841791233405 11135926 11 18335707160590778447 11456790 92 11312065327131943492 11475781 23 16660638519266580893 13533116 47 18266469719346267130 15183329 4 18114180873973797749 15968369 26 17896624889163490586 19315092 285 18059288752035903738 19611394 137 14692574364119303217 21033648 29 18270963566047868800 23559900 14 17970646095109445932 24771293 8 18341617057276700000 24771750 20 17317919058369591869 4173938 306 17895467128661569564 4403749 210 18047759475566671328 45266715 3 18333726927580763483 4625314 4 17131841953854531681 49967989 163 17703234047943004407 > 744.26 22.21 5.32 2.36 12.07 11.79 -0.81 -6.35 -8.97 -9.62 1.18 3.91 0.03 -1.71 > 1574.957 > 414.2 > 2 5 10 $$$$