49838989 -OEChem-05052423043D 76 81 0 0 0 0 0 0 0999 V2000 -7.0769 -1.2096 1.2481 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0732 -2.7157 -2.4401 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7506 -1.5313 -3.1549 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8259 -2.4345 -1.1846 F 0 0 0 0 0 0 0 0 0 0 0 0 -11.4425 -1.2156 -0.4664 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5922 2.7932 0.2265 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2133 -0.4128 -0.0532 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1786 -1.0461 1.9705 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5441 -1.9331 0.7403 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7273 0.1092 -0.2455 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9655 0.6978 -0.7527 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2820 0.7157 0.7230 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1969 1.3999 -0.3448 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.6325 -3.2135 0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2665 -4.1178 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0640 -4.5803 0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8734 -2.0119 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2143 0.2669 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5738 -0.8289 -0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8176 -0.6321 2.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1777 -1.7267 0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6406 0.4466 -1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7529 -1.9041 3.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1380 0.4962 -1.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1872 -2.2792 2.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6006 -0.9704 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3590 -0.5661 -1.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5261 1.6258 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9684 -0.4986 -1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1354 1.6935 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9919 -1.7864 -2.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3565 0.6311 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5366 0.8159 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5283 0.2399 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2354 2.0235 -0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0504 1.8773 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9600 2.5587 -0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1604 1.7438 -0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7165 2.4050 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3216 2.1621 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6079 1.6539 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5388 3.6644 0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1440 3.4216 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 4.1727 1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1840 -3.0633 1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1340 -3.8966 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2236 -4.5611 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1319 -4.6757 -0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2131 -5.3330 1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7761 1.2098 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1927 0.5101 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5513 -1.3960 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2196 0.0453 -0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1705 -1.5059 2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8392 -0.0689 3.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1958 -1.9584 0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6212 -2.6725 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0620 1.4607 -1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9184 0.0986 -2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1593 -2.8145 3.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7605 -1.3606 3.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2261 -2.6820 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6627 -2.7213 3.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7801 -1.4036 2.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2508 -3.0270 1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1203 2.4608 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3530 -1.3219 -1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7387 2.6006 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4664 -0.1144 -1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9741 2.5272 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7038 3.4877 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4075 0.4930 -0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7405 0.6721 -0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3889 4.2638 1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1834 3.8844 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1156 5.1529 1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 34 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 5 17 2 0 0 0 0 6 38 2 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 22 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 23 1 0 0 0 0 9 17 1 0 0 0 0 9 26 1 0 0 0 0 9 62 1 0 0 0 0 10 26 2 0 0 0 0 10 33 1 0 0 0 0 11 32 1 0 0 0 0 11 38 1 0 0 0 0 11 69 1 0 0 0 0 12 34 1 0 0 0 0 12 36 2 0 0 0 0 13 38 1 0 0 0 0 13 40 1 0 0 0 0 13 72 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 45 1 0 0 0 0 15 16 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 18 20 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 21 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 24 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 25 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 27 29 1 0 0 0 0 27 31 1 0 0 0 0 28 30 2 0 0 0 0 28 66 1 0 0 0 0 29 32 2 0 0 0 0 29 67 1 0 0 0 0 30 32 1 0 0 0 0 30 68 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 37 2 0 0 0 0 35 70 1 0 0 0 0 36 37 1 0 0 0 0 36 39 1 0 0 0 0 37 71 1 0 0 0 0 39 41 2 0 0 0 0 39 42 1 0 0 0 0 40 41 1 0 0 0 0 40 43 2 0 0 0 0 41 73 1 0 0 0 0 42 44 2 0 0 0 0 42 74 1 0 0 0 0 43 44 1 0 0 0 0 43 75 1 0 0 0 0 44 76 1 0 0 0 0 M END > 49838989 > 1.4 > 1 28 34 20 47 29 35 46 60 41 22 53 52 49 62 19 4 56 33 31 61 50 7 11 42 24 26 25 39 59 13 32 38 5 55 40 18 27 37 9 58 51 2 21 48 17 43 36 44 30 23 12 16 45 57 3 8 10 54 14 6 15 > 59 1 -0.08 10 -0.57 11 -0.55 12 -0.57 13 -0.55 14 -0.1 15 -0.2 16 -0.2 17 0.63 18 0.27 19 0.27 2 -0.34 20 0.27 21 0.27 22 0.41 23 0.27 24 -0.14 26 0.44 27 -0.14 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 1.16 32 0.12 33 0.23 34 0.3 35 -0.15 36 0.31 37 -0.15 38 0.69 4 -0.34 40 0.12 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 0.1 46 0.1 47 0.1 48 0.1 49 0.1 5 -0.57 6 -0.57 62 0.37 66 0.15 67 0.15 68 0.15 69 0.37 7 -0.81 70 0.15 71 0.15 72 0.37 73 0.15 74 0.15 75 0.15 76 0.15 8 -0.81 9 -0.49 > 13.8 > 13 1 11 donor 1 12 acceptor 1 13 donor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 1 9 donor 5 1 10 26 33 34 rings 6 12 33 34 35 36 37 rings 6 24 27 28 29 30 32 rings 6 39 40 41 42 43 44 rings 6 7 8 18 19 20 21 rings > 44 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 02F87B8D00000001 > 113.3145 > 66.113 > 10168742 298 17313388967800066539 11409948 41 15936682672044311616 11409948 8 17988921189174452474 11534866 41 18340201883697420826 11607047 74 18049729808788956573 13530399 1 11887667390771490058 13974486 7 18338793550761970555 14359421 15 18114463457637796323 15247644 1 18335417925473671770 20156587 128 16660355958233103085 2026 5 18341901801550983799 20721686 146 8862673391527206961 20737093 207 17968084284450997146 20982279 24 17970363710407148155 21102433 48 18259698983078722490 21130935 74 17843690950648603868 212700 22 18342176666219403343 21585482 111 9079118843443821933 21895431 317 18187362103927699146 2851757 41 18341345478753400551 3991529 128 12535627193521149682 4339292 15 18333730230758695565 59848396 5 17968087604693052746 9962374 69 18273210936784978861 > 840.92 54.6 4.87 2 25.26 0.86 0.06 73.19 18.3 13.76 1.09 -8.7 1.59 -1.69 > 1814.665 > 466.9 > 2 5 10 $$$$