60138920 -OEChem-04232421413D 85 89 0 0 0 0 0 0 0999 V2000 -4.6157 1.8692 2.3817 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9604 -3.5274 -0.2276 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1078 -0.3665 0.6795 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1376 -0.6273 0.3491 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7956 0.1221 -1.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3310 1.3490 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7553 0.2902 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9442 0.6657 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7885 -0.7683 -0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2648 0.2423 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3355 -1.0255 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5006 -0.8820 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4208 1.4674 -1.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1773 -0.5685 -2.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6180 1.7070 -1.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4673 2.5826 0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4346 -0.4957 1.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1496 -1.6384 0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5496 1.0983 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 1.2759 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9808 -1.3071 -1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6488 0.2398 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0488 -1.8239 1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1283 -2.0278 0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1146 1.2103 -0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3436 1.2547 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3639 0.5038 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5007 0.6452 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2088 2.6867 -0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 2.6679 -1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0982 3.4308 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9382 0.5895 2.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9056 -2.5169 -0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7153 -2.1148 -0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2774 -0.9145 0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2527 -2.3708 0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5234 -2.0388 1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0659 0.5816 -0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0579 2.9144 3.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 -4.3803 -1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6868 2.1282 -2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8078 1.9921 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2533 1.3402 -2.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4155 0.0640 -3.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9343 -0.7969 -3.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6900 -1.5113 -2.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6374 2.0907 -1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 0.8338 -2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9322 2.4790 -2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2592 2.3397 1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4808 2.9982 0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7758 3.3780 0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3585 -0.3823 1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5890 -1.4998 2.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 -1.2873 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5401 -2.3043 1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7056 2.1262 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8572 2.2841 -0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3413 -1.1116 -2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2340 1.1075 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7201 -2.0319 2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5802 -2.9188 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3022 -0.5571 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 -0.3805 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4807 2.8263 -1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9699 3.1808 -0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1756 3.2703 -0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2526 2.6371 -2.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0572 4.4336 -1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2081 3.5655 0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4527 0.4743 3.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0228 0.5168 3.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -1.9236 -1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8402 -2.9916 -0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6546 -2.5499 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3607 -0.9449 0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8404 -3.0005 1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0314 -2.9299 1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0905 -0.4769 -0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7829 3.8697 2.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5736 2.8418 4.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1458 2.8828 3.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2852 -3.8101 -2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6205 -4.8899 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9741 -5.1338 -1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 1 39 1 0 0 0 0 2 33 1 0 0 0 0 2 40 1 0 0 0 0 3 7 2 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 19 1 0 0 0 0 8 20 2 3 0 0 0 9 11 1 0 0 0 0 9 21 2 0 0 0 0 10 12 1 0 0 0 0 10 22 2 0 0 0 0 11 23 2 0 0 0 0 12 24 2 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 32 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 33 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 27 2 3 0 0 0 19 57 1 0 0 0 0 20 28 1 0 0 0 0 20 58 1 0 0 0 0 21 34 1 0 0 0 0 21 59 1 0 0 0 0 22 35 1 0 0 0 0 22 60 1 0 0 0 0 23 36 1 0 0 0 0 23 61 1 0 0 0 0 24 37 1 0 0 0 0 24 62 1 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 25 38 2 0 0 0 0 26 28 2 3 0 0 0 26 30 1 0 0 0 0 26 38 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 29 31 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 31 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 36 2 0 0 0 0 34 75 1 0 0 0 0 35 37 2 0 0 0 0 35 76 1 0 0 0 0 36 77 1 0 0 0 0 37 78 1 0 0 0 0 38 79 1 0 0 0 0 39 80 1 0 0 0 0 39 81 1 0 0 0 0 39 82 1 0 0 0 0 40 83 1 0 0 0 0 40 84 1 0 0 0 0 40 85 1 0 0 0 0 M CHG 1 3 1 M END > 60138920 > 1.2 > 1 19 9 5 11 7 8 4 10 18 16 13 12 14 2 17 3 6 15 > 48 1 -0.56 10 -0.14 11 0.3 12 0.1 17 0.35 18 0.37 19 -0.14 2 -0.56 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 -0.14 27 -0.15 28 -0.15 29 0.14 3 -0.04 30 0.14 32 0.28 33 0.28 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.28 4 -0.57 40 0.28 5 0.2 57 0.15 58 0.15 59 0.15 6 0.28 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 0.32 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.04 9 -0.14 > 10.2 > 10 1 1 acceptor 1 2 acceptor 1 4 cation 3 5 13 14 hydrophobe 3 6 15 16 hydrophobe 5 3 5 7 9 11 rings 5 4 6 8 10 12 rings 6 10 12 22 24 35 37 rings 6 25 26 29 30 31 38 rings 6 9 11 21 23 34 36 rings > 40 > 0 > 0 > 0 > 3 > 0 > 1 > 1 > 0395A5A800000001 > 145.2971 > 50.922 > 10 15 13183025133213756533 10369192 42 11671787074645734721 10625338 86 15267342903196797913 10677351 14 17458349671585303348 12082328 90 18113891668098042501 12202916 173 18187083953524980306 13811026 1 18040431100868926150 14118638 360 17846780672479696807 150020 25 17312818282151420430 15328684 2 17988657280451161000 15510794 2 17821722858475466488 15510800 12 17676213498060656235 16096371 109 17980760759507868776 19841028 212 17750221518611013586 2026 5 18113614590936156227 21057603 285 17985014659654640777 21133410 90 17702943772968356570 21197605 99 18408602544689135594 212700 22 18113610209853184522 23522609 53 18198649733734118224 23569917 315 18267302025219678074 23576562 1 13768506313007533062 24771750 20 17534918677274757980 25269216 80 12540709145330029649 335507 130 17846778511947610158 4461854 278 18201998850425952742 44802255 64 11819263483126883817 44880568 143 16732695039193881853 50009960 94 17534044291211827554 58083652 198 17489293227120861017 58902169 19 11458422457422739224 6691757 9 16630237087610339583 9953998 17 14476964510842612213 9962374 69 18335131042794888556 > 801.48 31.76 3.77 2.13 10.05 1.27 -1.16 15.65 -4.75 1.94 0.26 -5.04 -0.85 -1.89 > 1720.213 > 448.5 > 2 5 10 $$$$