40490665 -OEChem-04202405093D 54 54 0 1 0 0 0 0 0999 V2000 -1.2589 3.1541 1.3052 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5794 1.0971 2.1732 O 0 5 0 0 0 0 0 0 0 0 0 0 0.9972 -0.5481 2.2676 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 1.9778 0.5928 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0733 3.1623 -0.1161 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1242 1.7357 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3596 3.1624 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6090 0.8153 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 2.7067 -1.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7754 -0.5071 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4996 -1.2442 0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7341 1.4233 -2.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9744 -2.6646 0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6505 -2.6957 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 0.2818 -1.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1789 -4.1315 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5908 -0.8469 -1.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1134 -4.1704 -1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8934 -0.9599 -1.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6437 0.0263 -0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2462 -0.5914 0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2029 -1.0974 1.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1509 -0.0857 2.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0780 1.0857 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7106 3.8103 -0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4330 1.3694 1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6657 2.6843 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7281 4.1945 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9902 2.6054 0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8404 1.2674 -1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 3.4677 -2.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1630 -1.0762 -1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4364 -1.3142 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7759 -0.7187 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8331 1.1955 -3.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7283 -3.2481 0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8407 -3.1528 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8871 -2.1409 0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7651 -2.2014 -1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3008 -0.1066 -1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9777 0.5683 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0225 -4.6317 0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9499 -4.6955 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1363 -1.5926 -2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 -3.7203 -2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -3.6362 -0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4370 -5.2061 -1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4501 -1.8031 -1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4768 0.3960 -1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0686 0.9201 -0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9119 -1.4207 0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 0.1641 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7195 -1.4579 2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 -1.9661 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 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 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 2 0 0 0 0 8 30 1 0 0 0 0 9 12 2 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 M CHG 1 2 -1 M END > 40490665 > 1.6 > 8 42 73 50 3 54 34 84 66 7 18 20 88 14 5 69 74 56 35 30 45 4 76 58 21 51 36 38 43 78 13 11 2 82 19 86 31 80 61 91 9 39 72 62 46 89 26 44 57 59 47 70 64 41 67 81 23 22 16 55 27 12 63 60 85 83 87 1 65 17 48 90 37 25 68 53 40 29 77 71 28 49 6 32 33 15 10 75 52 24 79 > 26 1 -0.3 10 -0.29 11 0.14 12 -0.29 15 0.28 17 -0.29 19 -0.29 2 -0.9 20 0.14 22 -0.11 23 0.91 24 0.1 25 0.1 3 -0.9 30 0.15 31 0.15 32 0.15 35 0.15 4 -0.05 44 0.15 48 0.15 5 -0.05 6 0.23 7 0.23 8 -0.29 9 -0.29 > 14.6 > 7 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 19 20 21 22 hydrophobe 5 10 11 13 14 16 hydrophobe > 23 > 2 > 0 > 3 > 0 > 0 > 1 > 1 > 0269D6A900000008 > 15.8422 > 35.577 > 10366900 7 17988640735941301812 13947920 75 18188227411621411086 14081887 123 18271240508857537733 17093844 170 18193844742869845799 19930381 70 9190851773151063894 20600515 1 18411129251593366529 20905425 154 17761782066921458029 21421861 104 17829615302983722017 35225 105 17981856723406890919 445580 8 17824557270223111089 57091435 65 17403737138764457995 > 455.72 6.54 5.08 2.25 0.14 2.06 -0.31 1.86 -1.76 -3.19 1.21 2.04 -0.42 -0.37 > 873.779 > 277 > 2 5 10 $$$$