60192602 -OEChem-05072407033D 82 86 0 1 0 0 0 0 0999 V2000 0.2830 -1.3659 -0.7024 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6639 2.3295 1.0763 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6056 -0.7253 1.5035 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0869 -1.8374 0.6875 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1910 -3.4470 -0.5571 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7985 1.0948 0.6794 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0675 0.1618 1.6427 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4661 2.1877 1.3201 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9377 -3.7524 0.0402 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4057 -1.9130 0.3807 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1045 -2.4567 -0.2635 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1302 -0.9761 1.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 -0.1015 2.2034 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2463 -3.2851 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3392 -3.0650 0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4928 1.6830 0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8155 1.4363 1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0107 1.5557 -0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3384 2.0348 -0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3622 -1.0746 -2.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 1.0477 -1.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6522 2.4104 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5252 -0.1845 -2.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4629 0.0350 1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6547 0.8415 3.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5619 2.5000 2.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3229 2.1954 -1.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8963 1.8212 -2.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9031 2.9226 0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3483 -0.6032 -3.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8583 -5.0535 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1681 -3.0531 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5787 2.7062 -1.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8633 3.0617 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7017 1.3824 -3.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4286 0.1702 -3.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2744 -1.0983 0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8368 -0.6852 -0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8965 -0.7746 1.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0210 0.0518 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0808 -0.0375 1.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6430 0.3756 0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3181 1.4847 -0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9239 -1.3335 -0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3758 -3.0866 -1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1142 -0.5778 1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1848 -1.5158 2.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4006 -1.1176 2.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 -2.6816 1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7961 -4.1490 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 -3.7812 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3449 -2.7028 0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9740 -3.6058 1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5633 -0.5586 -2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3544 -2.0080 -2.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1156 -0.3576 0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7832 1.0704 0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8074 1.8831 3.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5612 0.5312 3.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8278 0.8168 4.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2972 2.0568 3.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4768 2.0890 3.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 3.5877 2.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1178 1.9257 -2.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1255 2.7771 -1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1303 3.2087 1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1519 -1.5450 -4.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0682 -5.0128 -1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 -5.3142 -1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6191 -5.8195 0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3392 2.8254 -2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8451 3.4558 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5395 1.9884 -3.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0527 -0.1735 -4.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2617 -0.6251 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3527 -0.9130 -1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4619 -1.0935 2.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3999 0.3450 -1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5604 0.2122 2.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6325 2.1587 -1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5915 0.6151 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2390 2.0471 -0.4049 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 > 60192602 > 1.2 > 1 22 19 50 43 23 14 24 20 58 7 32 16 36 31 13 57 53 12 47 44 39 40 29 18 25 37 28 38 2 41 48 33 26 6 11 30 54 27 51 52 21 3 42 15 55 4 56 59 8 49 35 5 9 10 34 45 17 46 > 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 > 0396775A00000001 > 141.9076 > 55.913 > 11135609 12 17821728291181977445 11513181 2 18128235823331814038 11578080 2 16486987248806945774 12156800 1 18339938073430029662 12422481 6 18335692862470310880 12633046 712 16806731888054553355 12633257 1 18342733070014892057 13165054 342 18191587673706593260 13751561 76 18060424577374699430 15328829 1 17749680662069342548 20764821 26 18335411405264300015 22223350 30 18268728232231700695 3052486 1 18192724550932049006 392239 28 18127953253005963402 513532 50 17703796911543216479 > 834.76 11.59 4.64 3.37 11.41 4.39 -1.74 -2.32 4.33 1.77 -0.21 -5.5 -1.44 -0.26 > 1802.838 > 459 > 2 5 10 $$$$