56972270 -OEChem-04262406233D 81 85 0 1 0 0 0 0 0999 V2000 -1.8093 -1.0280 0.6276 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3903 -4.7381 1.1727 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9587 0.7413 1.7099 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5393 2.3549 0.3069 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4813 -3.4081 -0.5178 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 1.1048 0.4400 N 0 0 1 0 0 0 0 0 0 0 0 0 -5.0385 0.9439 -0.3635 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0422 5.0322 -0.4987 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2918 -1.0155 -1.2860 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4466 -0.2867 -0.5517 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6633 -2.4739 -1.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0472 1.1062 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1091 -0.2743 -2.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8556 -3.9702 -0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5009 -3.8387 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9310 -1.7843 0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8131 -3.1684 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8847 2.4550 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4172 -3.6388 1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8283 -5.4745 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3648 0.5720 1.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1916 -1.1830 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9589 -3.9553 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3899 2.4290 0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3326 -1.9676 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2163 -3.3502 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3727 0.2447 0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0577 1.7698 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1165 3.0633 1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4520 1.7451 -0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5109 3.0387 1.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1786 2.3796 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3761 2.3189 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0449 2.8375 -1.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0400 3.1554 0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1565 1.1469 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3522 4.1886 -1.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3923 4.4922 0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7139 -0.0221 0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2212 1.0995 -0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3359 -1.2386 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8431 -0.1170 -1.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4004 -1.2860 -0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5943 -1.0742 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2958 -0.1761 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6963 -2.5264 -2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0465 -2.8435 -2.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7474 1.5032 0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 1.7697 -0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7224 -0.2510 -3.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9537 -0.7744 -3.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4119 0.7575 -2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5171 -3.5152 -1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5045 3.0694 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5882 2.9821 -0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 -4.1272 1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 -2.5600 1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 -3.9602 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3325 -6.0360 0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3258 -5.7135 -1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8522 -5.8603 -0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3782 0.6373 2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 1.1074 2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1219 -0.4925 1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8863 -5.0344 0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3248 -1.5229 0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1084 -3.9587 -0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5099 1.2800 -1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6096 3.5793 2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3210 0.4103 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9454 1.2450 -1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0717 3.5339 2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3225 2.2142 -2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5219 2.8480 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8731 4.6421 -2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1531 5.1872 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9013 -0.0107 1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5698 2.0070 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9946 -2.1482 0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6720 -0.1540 -1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8855 -2.2330 -0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 15 2 0 0 0 0 3 27 2 0 0 0 0 4 32 1 0 0 0 0 4 36 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 7 27 1 0 0 0 0 7 33 1 0 0 0 0 7 70 1 0 0 0 0 8 37 2 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 44 1 0 0 0 0 10 12 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 53 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 22 25 2 0 0 0 0 22 27 1 0 0 0 0 23 26 2 0 0 0 0 23 65 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 28 30 1 0 0 0 0 28 68 1 0 0 0 0 29 31 2 0 0 0 0 29 69 1 0 0 0 0 30 32 2 0 0 0 0 30 71 1 0 0 0 0 31 32 1 0 0 0 0 31 72 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 37 1 0 0 0 0 34 73 1 0 0 0 0 35 38 2 0 0 0 0 35 74 1 0 0 0 0 36 39 2 0 0 0 0 36 40 1 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0 39 41 1 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 1 0 0 0 0 41 43 2 0 0 0 0 41 79 1 0 0 0 0 42 43 1 0 0 0 0 42 80 1 0 0 0 0 43 81 1 0 0 0 0 M END > 56972270 > 1.2 > 1 84 46 67 107 108 105 130 106 94 80 125 120 97 16 18 37 109 100 34 10 43 83 45 85 117 48 73 26 58 102 95 81 104 62 114 126 51 57 101 59 23 78 92 4 42 112 55 111 116 64 66 129 54 24 70 21 56 123 8 99 63 13 119 72 11 68 69 121 86 88 60 75 52 49 25 77 30 132 29 22 17 71 53 38 90 9 12 128 98 28 79 110 93 33 82 65 61 96 76 32 87 44 36 89 6 113 2 19 40 39 35 91 127 14 131 15 27 50 20 124 122 74 31 103 47 118 115 7 5 41 3 > 56 1 -0.36 10 0.28 11 0.3 12 0.27 14 0.3 15 0.54 16 0.08 17 0.09 18 0.41 2 -0.57 21 0.27 22 0.09 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.54 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 0.12 34 -0.15 35 -0.15 36 0.08 37 0.16 38 0.16 39 -0.15 4 -0.17 40 -0.15 41 -0.15 42 -0.15 43 -0.15 5 -0.66 6 -0.81 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.55 70 0.37 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.62 80 0.15 81 0.15 > 11 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 donor 1 8 acceptor 3 14 19 20 hydrophobe 6 16 17 22 23 25 26 rings 6 24 28 29 30 31 32 rings 6 36 39 40 41 42 43 rings 6 8 33 34 35 37 38 rings > 43 > 2 > 0 > 0 > 0 > 0 > 1 > 3 > 036553EE00000001 > 162.7107 > 60.899 > 10305334 12 18342182159071429494 10864689 126 18412826872641901970 12133447 93 18410584968548632484 14400156 162 18336272357028634043 14415360 78 18190449477191876983 14725015 67 18126285479335840491 15001296 14 18045773749145810898 15230672 131 18335698317817397722 15439362 3 18121496857005149593 16067689 134 18267024951434010744 21987440 362 18336268950728742831 22889206 1 18043245743394629411 3383291 50 18199471133402260722 4144715 1 18337117877513295826 4353968 344 18272083933635556783 6371380 46 18342452630521347304 6697151 62 17131828798712732664 9831232 110 18413112767324739004 > 841.52 21.28 7.64 1.45 37.41 3.51 0.35 -16.4 3.36 -11.31 -0.24 -0.16 -0.35 2.55 > 1819.549 > 456.9 > 2 5 10 $$$$