16196986 -OEChem-05052400553D 59 63 0 1 0 0 0 0 0999 V2000 2.0515 1.5818 -1.5023 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7271 -0.6408 -1.0666 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5137 3.5391 1.0287 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9140 -6.0370 0.2211 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1873 2.8986 -1.1003 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2154 1.7771 -1.2968 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8411 2.5366 0.7583 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 0.3441 1.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7773 -0.0680 1.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8951 0.6027 2.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1880 1.5069 0.5300 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4027 1.1046 -0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 2.1878 0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1098 0.6213 -1.6049 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9325 2.2015 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6972 2.9476 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 -1.3245 -1.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0944 -2.3682 -1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4741 3.5566 -1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1149 -2.0489 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6152 -3.6575 -1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5033 2.6370 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8034 -3.0191 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9266 -4.6276 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2827 -4.3084 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0697 1.0749 -0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8168 1.5671 0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0185 -5.3459 1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0131 0.0819 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5387 1.0492 1.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7226 -0.4220 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4911 0.0516 1.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6433 -0.4374 1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9727 -1.1262 1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6131 0.4977 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1398 1.6179 3.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4981 -0.0048 3.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9554 2.2604 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7511 1.9922 -1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1823 0.3383 -1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6956 2.6960 1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3245 0.4965 -2.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1131 -0.6369 -2.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4072 -1.7851 -2.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0606 2.3652 -1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4120 4.4731 -0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7222 3.8271 -2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5294 -1.0470 -0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5573 -3.9174 -1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1289 1.6739 -2.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7452 -2.7581 0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3420 -5.6288 -0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5920 -4.8923 1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3261 -6.0692 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1906 -0.2843 -1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3663 1.4104 2.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4679 -1.1972 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0582 -0.3598 2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3738 -6.7017 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 16 2 0 0 0 0 4 28 1 0 0 0 0 4 59 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 5 45 1 0 0 0 0 6 22 1 0 0 0 0 6 26 1 0 0 0 0 6 50 1 0 0 0 0 7 22 2 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 2 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 21 24 2 0 0 0 0 21 49 1 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 27 30 2 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 16196986 > 1 > 3 46 47 35 6 8 42 24 15 2 10 34 32 53 4 9 38 57 52 16 19 7 27 44 49 20 22 51 41 29 30 23 36 39 26 12 54 43 48 11 50 31 55 1 5 17 40 33 14 18 21 28 37 56 13 25 45 > 48 1 -0.36 10 -0.2 11 0.23 13 -0.29 14 0.56 15 0.09 16 0.62 17 0.42 18 -0.14 19 0.48 2 -0.56 20 -0.15 21 -0.15 22 0.01 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 0.23 28 0.42 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.1 34 0.1 35 0.1 36 0.1 37 0.1 4 -0.68 41 0.15 45 0.37 48 0.15 49 0.15 5 -0.73 50 0.27 51 0.15 52 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.4 6 0.03 7 -0.57 8 -0.19 9 -0.2 > 10.4 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 donor 1 6 donor 3 6 7 22 cation 5 6 7 22 26 27 rings 6 1 11 12 13 14 15 rings 6 18 20 21 23 24 25 rings 6 26 27 29 30 31 32 rings > 32 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 00F7257A00000003 > 63.974 > 61.042 > 10074138 170 18122881360844629634 10316853 100 18266472077879502127 10794284 68 17975982287307042884 11070050 100 17988916748289227008 114674 6 18341059527317889477 13165054 301 16551134046400877824 13561361 72 18122359135792409099 1361 2 18337968852478927267 15475509 84 17832133206054926086 16728300 4 17533192229153902010 17809404 112 18046615708152921533 20028762 73 18200591514117015607 20764821 26 18193291886495524495 21133410 58 18046898558252000111 22956985 138 17903350408284920546 229767 44 18338221765263697794 238918 7 18413103944554402010 3737641 26 18125742105216126781 4403749 210 18190717801232720288 66674814 147 18122608716652683631 79837 15 18339074994581848251 86090 222 18342468049173819429 > 620.12 11.17 7.25 1.95 4.48 12.47 0.7 -5.9 6.11 2.02 -0.08 -1.68 -0.39 1.09 > 1342.676 > 337.1 > 2 5 10 $$$$