60192640 -OEChem-04252401423D 82 86 0 1 0 0 0 0 0999 V2000 0.5442 -1.1001 -0.0666 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 -0.6341 2.2438 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6621 -4.7208 2.4117 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8493 -0.4351 -1.7684 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2999 -1.8987 -0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5441 0.6684 0.9770 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4379 -1.8461 0.2770 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1575 1.0269 -0.7007 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 -1.6039 -1.8821 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7487 -2.7225 -1.4114 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5303 -1.7605 -1.3392 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0893 -1.9837 -1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7204 -3.0874 0.9935 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7992 -2.5029 -1.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8310 -3.4200 -2.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2974 0.6038 0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4348 -0.6447 1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 1.6295 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6845 2.6784 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1549 0.1433 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3186 1.5679 1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7990 2.2694 -1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1213 0.8624 1.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -3.3387 2.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1197 -3.0326 1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3618 0.3293 -1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1158 3.9378 -0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5102 2.2315 2.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 3.0565 -2.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8483 0.8173 2.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6664 -0.8800 -3.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0207 -1.3656 -1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6821 4.7359 -1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7963 4.2998 -2.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5303 2.1829 3.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6460 1.4734 3.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0326 -0.1569 -1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0673 0.8780 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1781 -0.9143 -1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2472 1.1554 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3581 -0.6370 -0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3927 0.3978 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5090 1.7402 1.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6151 -3.5030 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6800 -1.0114 -2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9278 -2.5244 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0347 -1.0157 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 -3.9185 0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.9910 -0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7714 -3.2740 -2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7452 -4.0195 -2.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0001 -4.1110 -2.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 -2.6907 -3.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2284 -0.0066 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1512 0.7709 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 -2.7793 2.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6650 -3.0847 1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2261 -2.3068 2.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 -2.7823 0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3925 -4.0105 2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1802 1.0522 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6397 -0.4299 -0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1832 -0.1200 -2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2465 4.2920 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4271 2.7835 2.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2436 2.7238 -2.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7767 0.2707 2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3092 0.1304 -2.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6119 -0.8144 -3.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9492 -1.4030 -3.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2465 5.7065 -1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2207 4.9349 -3.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6870 2.6948 4.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4084 1.4311 4.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9753 -4.8453 3.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1770 1.4702 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1571 -1.7213 -2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2039 1.9725 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2472 -1.2305 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8118 1.5335 2.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3030 2.6985 1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5080 1.8151 2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 20 1 0 0 0 0 2 17 2 0 0 0 0 3 24 1 0 0 0 0 3 75 1 0 0 0 0 4 32 1 0 0 0 0 4 37 1 0 0 0 0 5 32 2 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 16 1 0 0 0 0 8 22 1 0 0 0 0 8 26 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 44 1 0 0 0 0 11 14 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 27 2 0 0 0 0 20 23 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 23 1 0 0 0 0 21 28 2 0 0 0 0 22 29 2 0 0 0 0 23 30 2 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 33 1 0 0 0 0 27 64 1 0 0 0 0 28 35 1 0 0 0 0 28 65 1 0 0 0 0 29 34 1 0 0 0 0 29 66 1 0 0 0 0 30 36 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 33 34 2 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 35 36 2 0 0 0 0 35 73 1 0 0 0 0 36 74 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 76 1 0 0 0 0 39 41 2 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 1 0 0 0 0 41 42 1 0 0 0 0 41 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 43 82 1 0 0 0 0 M END > 60192640 > 1.2 > 1 25 23 15 10 19 30 18 21 36 31 20 44 12 9 35 27 11 24 41 37 13 28 6 40 7 2 38 42 3 4 43 26 8 39 14 34 32 5 22 33 17 16 29 > 52 1 -0.56 11 0.28 12 0.3 13 0.3 14 0.3 16 -0.24 17 0.71 18 -0.05 2 -0.57 20 0.42 21 0.05 22 -0.15 23 -0.14 24 0.28 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 0.3 32 0.78 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.08 38 -0.15 39 -0.15 4 -0.23 40 -0.15 41 -0.15 42 0.08 43 0.28 5 -0.57 6 -0.36 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.66 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 76 0.15 77 0.15 78 0.15 79 0.15 8 0.05 9 -0.66 > 9.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 1 8 cation 5 8 16 18 19 22 rings 6 19 22 27 29 33 34 rings 6 21 23 28 30 35 36 rings 6 37 38 39 40 41 42 rings > 43 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396778000000001 > 147.555 > 55.914 > 10439779 11 17274812542178381067 10675989 125 18269274728371093840 10721379 63 18408610270765368324 10816530 23 17679020640945056147 11093857 51 17132125653349573654 11445158 3 18336249159810002863 11578080 2 17532107144453277826 11966995 178 16988848320063967619 1200032 147 17823983548777172188 12522641 24 17822006468161739035 12655364 74 15007577018936316516 13636023 51 18259982704112390511 14040222 75 16845294874338948025 14747281 78 17313684731848537500 15183329 4 17846778512591090993 15264996 154 18202287978839076047 19309040 13 16955087956212980196 22033318 11 18197226841349178193 25223398 141 18200020734597495657 3552219 110 18198891540887898562 508180 173 17060064787163497475 57527452 28 18341320151109002056 > 834.76 15.99 5.39 3.43 46.55 0.45 -1.51 3.74 -0.22 -9.43 1.14 -1.78 0.64 -5.64 > 1801.781 > 458.3 > 2 5 10 $$$$