10257526 -OEChem-04262401243D 68 72 0 0 0 0 0 0 0999 V2000 3.7143 -1.3464 2.4673 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6703 3.7453 -0.5617 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 1.8201 -0.8986 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8618 1.2668 -3.0586 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9598 -0.5572 -0.3719 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8992 -1.8826 -0.1579 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9142 1.9900 2.2096 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7122 -0.2609 2.0651 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8646 1.4917 2.8781 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7060 0.1621 2.8205 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 -1.5506 -1.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9768 -2.5242 -0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7584 -4.0050 -0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 -1.7044 -2.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0377 -0.3603 -1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6868 -4.4939 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9540 -1.1799 -2.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5171 -3.8520 1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8155 0.3045 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7519 0.9382 -1.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7928 -2.0414 -1.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2984 0.1639 -2.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4180 -4.3643 2.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3207 -0.2157 -0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9762 -1.5593 -0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4817 0.6458 -1.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2354 0.0535 1.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2588 1.4460 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5485 0.2838 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5907 0.7964 0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1221 2.3365 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0986 0.9441 2.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7091 0.2441 -1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5419 2.0855 1.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0083 3.1495 -1.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7939 1.2693 1.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9123 0.7170 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4148 0.8542 1.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9547 1.2296 0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5624 3.9604 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8391 -4.2872 -1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5859 -4.5117 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2025 -2.7483 -3.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5713 -1.1517 -3.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5645 -5.5839 0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6266 -4.2839 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6178 -2.7620 1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4213 -4.0743 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5381 -3.0908 -1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6929 0.8409 -2.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2703 -5.4488 2.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4291 -3.8972 3.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3267 -4.1305 3.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6191 -2.2450 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7404 1.6937 -1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0181 1.6437 -1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4353 0.7634 3.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6966 -0.1518 -2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2142 2.7707 2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2048 3.1139 -2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8970 3.6080 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8499 1.6698 2.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8162 0.6859 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8917 1.5969 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3151 3.5027 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3503 3.9889 0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3140 4.9848 -0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2266 2.0863 3.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 31 1 0 0 0 0 3 20 1 0 0 0 0 3 35 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 19 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 38 2 0 0 0 0 8 10 2 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 68 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 17 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 27 2 0 0 0 0 19 28 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 22 26 2 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 29 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 27 32 1 0 0 0 0 28 31 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 33 2 0 0 0 0 30 36 2 0 0 0 0 30 38 1 0 0 0 0 31 34 1 0 0 0 0 32 34 2 0 0 0 0 32 57 1 0 0 0 0 33 37 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 35 40 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 39 1 0 0 0 0 36 62 1 0 0 0 0 37 39 2 0 0 0 0 37 63 1 0 0 0 0 39 64 1 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 M END > 10257526 > 1.2 > 3 51 19 93 60 20 8 58 72 38 42 24 57 16 64 69 90 76 31 33 61 80 54 94 83 12 89 39 14 4 1 87 40 75 22 96 77 5 35 37 71 26 82 63 92 88 84 2 25 74 32 52 28 43 10 29 50 55 73 13 53 41 66 70 95 15 91 17 27 46 30 34 48 86 68 62 65 7 9 18 6 47 59 49 81 36 21 79 45 23 56 44 67 11 85 78 > 46 1 -0.18 10 -0.42 11 -0.18 12 0.11 13 0.18 14 0.32 15 -0.24 17 -0.14 19 -0.02 2 -0.18 20 0.81 21 -0.15 22 -0.15 25 -0.15 26 -0.15 27 0.18 28 -0.15 3 -0.43 30 0.05 31 0.18 32 -0.15 33 -0.15 34 -0.15 35 0.28 36 -0.15 37 -0.15 38 0.46 39 -0.15 4 -0.57 49 0.15 5 0.59 50 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.71 62 0.15 63 0.15 64 0.15 68 0.27 7 -0.71 8 -0.23 9 0.57 > 11 > 9 1 23 hydrophobe 1 4 acceptor 1 6 acceptor 3 7 8 38 cation 5 5 6 11 12 15 rings 5 7 8 9 10 38 rings 6 17 21 22 24 25 26 rings 6 19 27 28 31 32 34 rings 6 29 30 33 36 37 39 rings > 40 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 009C847600000003 > 116.2001 > 45.673 > 10190108 129 18263365807317910366 12633257 1 18040994085182307071 13383668 90 8857643344852268176 14400156 162 17897701216879297034 14840074 17 18341050804308493436 15274700 34 17170982494067110963 17809404 112 18187943767258896291 19315092 285 17986389988362845642 20511986 3 17988915653104500517 20764821 26 14562826408425982675 23559900 14 16372728088414928327 35225 105 17834432216096641323 42767 28 16128662967719285088 4616759 239 17472667688428522336 7288768 16 18339922722542115474 > 785.3 13.34 4.88 3.14 11.2 3.78 0.86 -11.45 5.03 -5.73 1.04 0.04 0.61 -1.43 > 1700.18 > 433.4 > 2 5 10 $$$$