25630959 -OEChem-10091915573D 54 53 0 1 0 0 0 0 0999 V2000 -0.7545 3.3965 1.3037 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6654 -2.0007 1.4033 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0478 -2.8818 2.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 1.1373 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4832 1.4188 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1572 2.3344 0.5585 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4690 0.2460 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1227 -0.5813 -1.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8234 -1.3739 -1.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0336 0.5651 -0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2026 2.0053 1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7781 0.5582 -0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3915 -2.0971 -0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0597 1.6933 -1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1379 -2.9586 -0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7669 -0.6034 -0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2697 3.0009 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0982 2.8594 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7325 -3.6604 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0558 -0.3058 -1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3295 -2.7522 1.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6488 0.3020 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 0.8174 1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9558 2.2656 0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3163 1.7392 -1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0296 2.6833 -0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9926 -0.6227 -0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6844 -0.0351 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4130 -0.1722 -2.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9255 -1.2634 -1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0169 -0.7191 -2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9767 -2.1194 -2.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7969 0.1710 0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0395 0.9976 -0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5143 0.9938 0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1132 1.9894 2.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2289 1.4620 -0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5664 0.7709 -1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 -2.7299 -0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1969 -1.3588 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0430 1.2988 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3112 2.0705 -2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3127 -2.3272 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3199 -3.7123 -1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3160 -1.5152 -1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9990 -0.7995 0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3597 3.8834 1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8510 3.6224 -0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1271 -4.3103 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5457 -4.3242 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9096 3.0787 2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5482 0.5844 -1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8610 -0.1378 -2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7493 -1.1479 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 51 1 0 0 0 0 2 21 1 0 0 0 0 3 21 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 17 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 18 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 20 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 M CHG 1 2 -1 M END > 25630959 > 1.4 > 1 54 103 12 39 75 86 42 17 96 48 51 105 57 11 89 9 71 85 44 114 97 62 6 104 111 63 109 27 92 34 64 52 13 69 38 29 50 125 10 47 123 78 61 68 20 116 122 22 5 19 24 7 80 72 106 60 40 36 94 88 16 118 21 83 73 56 117 33 55 124 28 70 95 67 26 46 49 110 77 90 2 35 74 108 58 120 81 4 121 8 37 107 99 18 66 100 112 30 101 115 59 76 3 53 15 102 41 113 32 87 23 31 25 119 98 82 43 45 84 93 79 14 91 65 > 13 1 -0.68 11 0.14 14 0.14 17 -0.29 18 -0.29 19 -0.11 2 -0.9 21 0.91 3 -0.9 47 0.15 48 0.15 51 0.4 6 0.28 > 15 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 3 2 3 21 anion 5 4 5 7 12 16 hydrophobe > 21 > 1 > 0 > 1 > 0 > 0 > 1 > 1 > 018718EF00000001 > 10.6111 > 35.575 > 11186622 123 18268990891325549909 12838863 1 18340198606009626334 13773456 30 17982447401938973624 14931854 50 18339375075672676028 15110567 62 18342178873357573183 15324115 91 17604145935330059931 19026451 147 18339635616652341583 20567600 347 18409160043315695369 20645477 70 18343015623044666021 20775438 99 17987783245795074255 21304303 94 18412261770044552451 21304304 249 18411692185284660792 238 59 18410582772870959642 437795 51 18335437772448448731 444735 86 18341317938937314853 484989 97 18265348367747175622 57359948 33 16517060993105137023 > 414.56 10.6 4.94 1.91 23.16 1.28 0.49 -0.94 -8.33 -4.25 2.43 -0.9 1.27 0.23 > 767.902 > 259.4 > 2 5 10 $$$$