46873830 -OEChem-10081917073D 62 64 0 1 0 0 0 0 0999 V2000 1.3761 0.9316 -2.0186 P 0 0 2 0 0 0 0 0 0 0 0 0 3.4058 -0.2723 -0.0985 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8363 1.5427 -1.2679 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2855 -0.4303 -1.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0362 -1.8119 2.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7001 -3.2970 2.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 1.5822 -1.9317 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5737 4.0895 0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2044 2.1886 1.9833 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6505 1.4706 3.0791 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2939 -2.2296 -2.8307 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 0.4234 -3.5528 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1553 3.1679 1.4402 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2138 -1.0613 -2.4501 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4891 1.8558 -1.6151 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9263 -0.3398 0.6596 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7318 -0.2386 -0.0474 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8270 -2.3192 0.5004 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6948 -4.3438 0.3356 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9842 0.1137 1.2168 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7923 -1.1267 2.0995 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7928 -2.0835 1.4468 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4751 -1.1116 -0.7754 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1936 -2.3986 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9683 2.6147 -0.8389 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5622 3.1379 0.4619 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1867 1.8902 1.0498 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7173 1.1895 -0.1891 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0327 1.0751 1.7636 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5632 2.0508 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1110 -1.4434 -2.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1443 2.3238 0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5791 -0.9502 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8855 -0.9407 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5025 -2.2757 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7319 -2.9739 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0229 0.6406 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4468 -0.8604 3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7997 -1.6172 1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3907 -2.9804 -0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0774 -3.0503 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9776 3.3651 -1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8462 3.6239 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4221 1.2862 1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7250 1.5397 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0164 0.5955 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5225 1.2331 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1150 2.8390 -0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4480 2.0764 -0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2074 2.8896 0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4521 -1.8965 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 -3.8618 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1316 4.8539 -0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8063 2.7298 2.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3218 2.0955 3.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7057 -0.4114 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6927 -2.4568 -3.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6733 1.0738 -4.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2035 3.9552 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6060 -2.8358 -0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5105 -4.8616 0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8602 -4.8800 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 1 15 2 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 23 1 0 0 0 0 5 21 1 0 0 0 0 5 51 1 0 0 0 0 6 22 1 0 0 0 0 6 52 1 0 0 0 0 7 30 1 0 0 0 0 8 26 1 0 0 0 0 8 53 1 0 0 0 0 9 27 1 0 0 0 0 9 54 1 0 0 0 0 10 29 1 0 0 0 0 10 55 1 0 0 0 0 11 31 1 0 0 0 0 11 57 1 0 0 0 0 12 58 1 0 0 0 0 13 32 1 0 0 0 0 13 59 1 0 0 0 0 14 31 2 0 0 0 0 16 34 2 0 0 0 0 17 28 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 34 1 0 0 0 0 18 36 2 0 0 0 0 19 36 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 31 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 32 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 33 35 2 0 0 0 0 33 56 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 M END > 46873830 > 1.2 > 1 70 54 64 72 76 10 51 62 12 28 30 43 37 60 52 24 32 74 47 58 66 82 48 61 44 21 34 23 9 33 16 71 25 57 81 80 8 31 22 79 73 17 11 4 27 46 56 59 78 36 5 19 14 53 40 77 42 26 45 38 67 3 49 65 20 7 68 15 39 69 75 35 6 29 63 55 41 13 2 50 18 > 47 1 1.51 10 -0.68 11 -0.65 12 -0.77 13 -0.68 14 -0.57 15 -0.7 16 -0.57 17 -0.47 18 -0.66 19 -0.85 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.62 25 0.28 26 0.28 27 0.28 28 0.58 29 0.28 3 -0.56 30 0.28 31 0.66 32 0.28 33 -0.04 34 0.84 35 -0.14 36 0.49 4 -0.55 5 -0.68 51 0.4 52 0.4 53 0.4 54 0.4 55 0.4 56 0.15 57 0.5 58 0.5 59 0.4 6 -0.68 60 0.15 61 0.4 62 0.4 7 -0.55 8 -0.68 9 -0.68 > 11.2 > 25 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 13 donor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 18 donor 1 19 donor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 3 11 14 31 anion 5 3 25 26 27 28 rings 6 17 18 33 34 35 36 rings 6 2 20 21 22 23 24 rings > 36 > 9 > 0 > 0 > 0 > 0 > 1 > 3 > 02CB3CE600000001 > 82.8633 > 127.064 > 10369192 42 17344343599982115984 11578080 2 17845956085544601865 12633257 1 18124296238893487688 12788726 201 18261406528994708203 14081887 123 18410564102695466745 14508693 111 17896882260203279987 14705955 166 17416421870060626601 14950920 106 18266158570535817872 15001296 14 18116172080740915975 17349148 13 17312818303225486416 17809404 112 17750494244332737743 17909252 39 18057071127551358118 21033648 29 17560797667666501519 21315764 371 18334295396266434248 23559900 14 17986398784471964605 392239 28 18191855928267097424 463206 1 18044382866567473867 613672 6 18268146642715820455 6823239 73 18272662216310643620 > 641.73 11.05 4.65 2.78 5.35 0.19 -0.92 -0.11 4.51 3.15 1.23 -4.32 0.1 0.9 > 1339.559 > 363.9 > 2 5 10 $$$$