68281282 -OEChem-04252405133D 60 62 0 1 0 0 0 0 0999 V2000 -0.6719 -0.0008 -0.4528 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7197 -1.9960 -1.4362 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6017 4.4607 -1.2430 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4275 4.1708 0.9847 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 -2.5052 0.9481 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4584 -0.5428 0.3729 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2506 2.7496 -0.4847 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8731 -1.1928 -0.2521 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2045 1.3824 -0.3989 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8289 1.0766 1.4088 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4601 0.6852 0.7947 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7475 -0.1524 1.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4046 1.9014 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7204 0.1424 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6523 1.7867 2.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0498 -1.5569 -0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5615 -1.3572 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7115 -2.1500 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8799 -0.8434 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6766 0.8597 -1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6996 -1.9499 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6025 -3.5410 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 2.4845 -1.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8054 -3.3367 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3429 -4.1300 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1127 3.8146 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1190 -1.5011 0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1910 -0.5012 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2423 -0.3691 0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1454 0.3074 -1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2150 0.5790 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1673 1.2252 -1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3621 1.7492 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0910 0.0687 1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5100 0.0468 2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1711 -1.0031 1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3797 1.6159 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6160 2.4821 1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8710 0.9013 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2610 1.0892 3.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6186 2.1522 3.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9736 2.6382 2.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8318 -0.3002 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8448 -1.4328 1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9100 -1.5397 -0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5715 1.4791 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8045 1.5197 -1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6369 0.1764 -2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4858 -4.1737 -0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2891 3.4128 -2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9238 2.1074 -2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7982 1.7502 -2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7609 -3.8492 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2554 -5.2110 -0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 -0.2521 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1997 5.1975 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3130 -0.9761 1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3677 0.2343 -1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0550 0.7225 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1817 1.8752 -2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 26 1 0 0 0 0 3 56 1 0 0 0 0 4 26 2 0 0 0 0 5 27 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 23 1 0 0 0 0 7 26 1 0 0 0 0 8 21 1 0 0 0 0 8 27 1 0 0 0 0 8 55 1 0 0 0 0 9 31 2 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 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 57 1 0 0 0 0 30 32 2 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 68281282 > 1 > 1 5 3 6 11 9 4 8 10 2 7 > 37 1 -0.36 11 0.28 12 0.3 13 0.3 14 0.3 16 0.54 17 0.08 18 0.09 2 -0.57 21 0.12 22 -0.15 23 0.3 24 -0.15 25 -0.15 26 0.78 27 0.54 28 0.09 29 -0.15 3 -0.65 30 -0.15 31 0.16 32 0.16 4 -0.57 49 0.15 5 -0.57 53 0.15 54 0.15 55 0.37 56 0.5 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 7 -0.66 8 -0.55 9 -0.62 > 8 > 10 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 acceptor 3 14 19 20 hydrophobe 3 3 4 26 anion 6 17 18 21 22 24 25 rings 6 9 28 29 30 31 32 rings > 32 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 0411E3C200000001 > 115.3366 > 50.748 > 10670039 82 18339660953587034996 10675989 125 17684924705877032007 10871710 139 18412553088980739065 10930396 42 18123159503195763888 1100329 8 18267590301925484202 11582403 64 16015210693710326253 12422481 6 17900568695285130769 12788726 201 18341610378353660664 13140716 1 18193274320306078506 13911987 19 18408884040454556415 14068700 675 18059006332477493879 14117953 113 18336827503099753230 14394314 77 18411704326266221649 14790565 3 18411704257424977249 14840074 17 18337124413756564432 14955137 171 18265918993039153091 15439362 3 18049435148330750949 15575132 122 18334582313177711892 18336668 15 18262518220706279861 19319366 153 17895464908459189210 20600515 1 18338525251668206310 20642791 178 18262812885801836975 20715895 44 17972022665733211237 21049683 271 18337953497886486609 21304303 64 18409170979220640569 23558518 356 17831020126678183827 23559900 14 17763450013287298711 3027735 51 18268708320841833613 3178227 256 18265629830772628859 463206 1 18119817051786432708 469060 322 18337119994256452441 550186 7 14979126752361990121 563151 74 15141829343645873734 6036956 94 18261684769413347468 653340 110 18339357453564868996 > 609.27 11.08 5.02 1.52 12.03 1.56 0.45 0.55 -0.51 -2.33 -0.79 -0.54 1.1 -1.06 > 1295.733 > 333.8 > 2 5 10 $$$$