56928002 -OEChem-04262420573D 54 53 0 1 0 0 0 0 0999 V2000 -4.4701 -0.7213 0.6617 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7738 -0.6078 0.3993 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2382 -2.2957 0.4761 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1743 -1.2947 0.4728 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2809 -0.7931 1.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3049 -2.8197 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8088 -1.2052 1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2534 -3.2889 -0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -0.7350 2.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7027 0.4063 2.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4791 -1.0302 -1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 1.3566 1.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6354 -0.1187 -2.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7818 -0.3518 -0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3371 -0.7753 -2.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2756 2.7225 1.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0126 1.3918 -2.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7988 -0.0975 -2.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4481 3.2877 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2684 3.5827 1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0526 1.8574 -1.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8011 2.7022 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6794 -1.1726 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7907 -0.9105 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3441 0.3030 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7055 -1.1348 2.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3205 -3.2644 0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6715 -3.2186 1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3840 -0.9055 0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7417 -2.3004 1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2752 -2.9424 -0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2711 -4.3825 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9325 -2.9152 -1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0051 -1.3587 3.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3725 0.2456 0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2637 0.6591 3.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9071 -1.3018 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 -1.9667 -1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 0.9830 0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8312 1.4481 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1943 0.0993 -3.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4743 0.8257 -1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5594 0.5941 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3654 -0.1088 -1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3280 -1.8552 -2.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3930 3.0508 2.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 1.9320 -2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3848 1.6826 -3.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6722 -0.6832 -3.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3659 4.2406 -0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3812 2.6727 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5997 4.5537 1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0702 1.5012 -1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6359 3.0111 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 35 1 0 0 0 0 2 23 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 23 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 2 0 0 0 0 15 45 1 0 0 0 0 16 20 2 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 M CHG 1 2 -1 M END > 56928002 > 1.6 > 7 108 99 76 90 92 32 80 67 58 96 93 18 51 82 1 86 105 54 65 44 110 6 28 25 27 48 88 83 56 3 39 22 101 4 35 29 55 102 91 41 113 73 19 87 46 77 34 63 21 50 16 98 13 100 52 15 57 23 94 5 81 30 59 8 84 71 49 43 111 42 78 107 2 10 79 40 69 61 95 109 85 33 72 53 97 68 36 74 103 45 20 47 17 89 14 106 64 37 38 112 11 62 60 9 26 70 104 31 12 75 24 66 > 28 1 -0.68 10 -0.29 12 0.28 13 0.14 14 -0.11 15 -0.29 16 -0.29 17 0.28 18 -0.29 19 0.28 2 -0.9 20 -0.29 21 -0.29 22 -0.29 23 0.91 3 -0.9 34 0.15 35 0.4 36 0.15 4 0.28 45 0.15 46 0.15 49 0.15 52 0.15 53 0.15 54 0.15 7 0.14 9 -0.29 > 14 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 8 hydrophobe 3 2 3 23 anion 4 11 13 14 15 hydrophobe > 23 > 0 > 1 > 4 > 0 > 0 > 1 > 1 > 0364A70200000007 > 20.5509 > 35.576 > 12035759 4 16081358640144457799 12156800 1 16952777714646811237 18336668 15 17059770147415827994 19777482 4 17170150072568049004 20600515 1 17844273832975728459 23419403 2 18343012328588452848 27425 322 17765152770404907880 3027735 51 17240765021641088226 35225 105 17972292059304469637 469060 322 17274807026796710268 513532 50 17318995519081696735 9981440 41 17341515363790424438 > 455.72 7.45 4.05 3.29 6.33 2.59 -0.49 -8.92 0.32 -2.65 0.42 -0.21 0.59 0.89 > 862.564 > 279.2 > 2 5 10 $$$$