50919376 -OEChem-05102403453D 65 68 0 1 0 0 0 0 0999 V2000 -5.2238 1.5049 -1.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4916 -2.2720 -1.7155 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9764 0.1170 -1.3569 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0121 3.3625 -1.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2790 0.3634 1.9753 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4690 -0.4519 -0.6611 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1028 -0.3261 -0.7696 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8556 0.5484 -0.1936 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2967 -1.7977 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0098 -1.3465 1.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8357 -0.8757 -0.8215 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4480 -2.3557 2.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7041 -0.0038 2.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4489 0.7056 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4804 -0.4878 -0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0457 -0.6358 -0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3947 -1.1974 -1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7937 0.2774 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1548 -1.1968 -1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1604 -1.5972 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1253 1.8293 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5598 -1.7029 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1702 0.5032 -1.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8819 3.1240 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0205 1.6176 1.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4824 -2.6042 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2379 -0.6961 -1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5462 0.3993 -1.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2398 -2.8124 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1740 -3.6994 0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5335 4.2071 0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6721 2.7006 2.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -3.8034 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4283 3.9954 1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1661 4.7211 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4507 -0.1141 3.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7969 -2.7670 0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3706 -2.0012 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9290 -1.2020 1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8739 -1.4595 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1925 -2.0074 3.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9503 -3.3182 2.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5294 -2.5247 2.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2167 0.8111 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6480 0.2599 3.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7632 -0.0350 1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2886 0.4199 -0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3967 -2.1008 -1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6545 1.3579 -2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4178 -2.5673 0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3133 -0.7570 -1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0820 1.1690 -2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3154 -2.9141 -0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 -4.4674 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 5.2404 0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3717 2.5437 2.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0881 -4.6554 1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8694 2.2182 -1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9366 4.8378 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 4.7243 -2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 5.1542 -1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6029 5.3222 -0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 -1.1240 3.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4032 -0.1580 2.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5508 0.5244 3.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 58 1 0 0 0 0 2 17 2 0 0 0 0 3 18 2 0 0 0 0 4 24 1 0 0 0 0 4 35 1 0 0 0 0 5 25 1 0 0 0 0 5 36 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 6 47 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 14 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 39 1 0 0 0 0 11 18 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 21 1 0 0 0 0 15 20 1 0 0 0 0 15 23 2 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 26 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 27 1 0 0 0 0 22 29 2 0 0 0 0 23 28 1 0 0 0 0 23 49 1 0 0 0 0 24 31 1 0 0 0 0 25 32 2 0 0 0 0 26 30 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 33 1 0 0 0 0 29 53 1 0 0 0 0 30 33 2 0 0 0 0 30 54 1 0 0 0 0 31 34 2 0 0 0 0 31 55 1 0 0 0 0 32 34 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > 50919376 > 1 > 1 59 12 64 32 8 62 48 58 19 5 49 3 56 65 35 43 41 26 23 37 46 53 29 38 44 69 31 60 30 55 7 39 67 22 36 2 70 52 25 54 42 16 66 11 15 51 40 18 6 10 71 68 27 57 63 17 34 9 50 33 61 4 21 14 24 45 13 20 47 28 > 43 1 -0.65 11 0.36 14 0.13 15 -0.02 16 0.14 17 0.72 18 0.66 19 -0.3 2 -0.57 21 0.05 23 -0.15 24 0.08 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.28 36 0.28 4 -0.36 47 0.37 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.5 59 0.15 6 -0.73 7 0.33 8 -0.57 > 10 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 1 3 18 anion 3 10 12 13 hydrophobe 3 7 8 14 cation 5 7 8 14 16 19 rings 6 15 20 22 23 27 28 rings 6 20 22 26 29 30 33 rings 6 21 24 25 31 32 34 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0308F7D000000001 > 131.062 > 66.059 > 11421498 54 18261965059342145266 12166972 35 18060410327490641557 12788726 201 18195253222114096350 13009979 54 18123184598948532598 133893 2 17412703489239115116 13583140 156 18335987549547561183 14068700 675 17917420978997446625 14950920 106 18198929044452818899 15439362 3 17910107251162418436 19319366 153 18335706078897700630 20642791 105 17904750090960499110 22223350 30 17909816649095029808 23559900 14 18040716983226024271 244849 19 18188773967436704963 24941158 1 18046371852504321115 3411729 13 17344890005863333738 376196 1 16911427475134902320 4058900 60 17909263929748393584 4073 2 17313395521445932351 42626532 9 18041288699107671433 5081480 168 18270699652379664341 513532 50 18188197797109794443 57527293 21 16556462005029219830 5895379 119 14475867180467665315 6086070 43 18201707437015237599 79837 15 17116915817155403896 > 696.57 13.45 5.25 2.37 21.85 4.57 -1.51 -10.28 0.25 -5.71 -1.22 1.17 0.25 1.89 > 1516.667 > 380.2 > 2 5 10 $$$$