60388982 -OEChem-04232416313D 59 61 0 0 0 0 0 0 0999 V2000 4.2299 1.5697 1.2627 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1886 -1.3737 1.8534 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7480 -0.1183 0.0834 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8975 -0.1020 -0.1009 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6652 -0.5731 -0.2942 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9542 0.7887 0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0869 -0.3066 -1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5531 0.2242 1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6911 -0.9085 -1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1007 0.4059 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5038 -0.2154 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8227 0.0929 -1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8153 0.5631 1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7959 -0.6408 0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 -0.0241 -1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2739 -0.4495 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 -0.7580 0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2694 0.3103 -2.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5153 -1.0126 0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9589 -1.0617 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8113 0.0250 0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6041 2.7300 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4537 -2.2478 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1585 -0.0743 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8011 -2.3471 -0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5436 2.6160 -1.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6834 4.1479 0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6535 -1.2604 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8748 1.7801 0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4017 0.9245 1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6760 -0.9877 -1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0090 0.6478 -1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9764 0.9772 1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6246 -0.6753 1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7685 -1.9338 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2193 -0.9699 -2.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0981 1.3657 -0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6778 -0.3009 -0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3709 0.4386 -2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7149 -0.3318 1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4644 1.4323 1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8857 0.7181 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2956 -0.9021 1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 -1.0907 1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 1.1466 -2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8205 -0.5580 -3.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4334 0.6092 -3.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1168 -0.3276 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5808 2.4985 -0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -3.1021 -0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8494 0.7507 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1866 -3.2708 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5378 1.6206 -1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7446 3.3339 -1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5386 2.8273 -0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4645 4.2355 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9285 4.8565 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7324 4.4675 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7033 -1.3392 -0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 19 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 5 48 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 17 2 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 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 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 24 28 1 0 0 0 0 24 51 1 0 0 0 0 25 28 2 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 M END > 60388982 > 1 > 1 33 71 43 110 75 60 94 39 59 24 74 61 25 48 108 83 56 16 109 101 72 104 105 67 37 87 47 5 80 90 86 54 68 18 88 98 64 89 27 51 106 49 100 63 79 17 82 103 22 29 102 81 66 70 26 12 62 32 31 96 21 8 15 95 76 40 7 53 50 42 55 44 45 3 92 30 41 34 4 19 46 69 9 91 20 35 93 99 14 36 107 52 78 2 23 84 11 13 38 28 97 85 77 58 6 57 10 65 73 > 33 1 -0.33 10 0.27 11 0.1 12 -0.15 14 -0.15 15 -0.14 16 0.12 17 -0.15 18 0.14 19 0.54 2 -0.57 20 0.09 21 0.1 22 0.23 23 -0.15 24 -0.15 25 -0.15 28 -0.15 3 -0.81 39 0.15 4 -0.84 43 0.15 44 0.15 48 0.37 5 -0.55 50 0.15 51 0.15 52 0.15 59 0.15 6 0.27 7 0.27 8 0.37 9 0.37 > 8.2 > 8 1 2 acceptor 1 3 cation 1 4 cation 1 5 donor 3 22 26 27 hydrophobe 6 11 12 14 15 16 17 rings 6 20 21 23 24 25 28 rings 6 3 4 6 7 8 9 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0399767600000001 > 93.2285 > 40.598 > 10165383 225 17894353298577744574 10299344 5 17918272030830059599 10906281 52 17489602181703713907 11719270 70 15482671239011309807 11991303 11 17275096267469938199 12107698 1 18341894057033754888 12166972 35 18201438056519018752 12236239 1 17489584563331270714 12516196 113 17240766155575497927 12596602 18 18410575124035456667 12778500 126 18060137639706055044 12788726 201 14707203275821307508 13533116 47 18409730677440726844 13673619 4 18041842801634100310 14040222 383 15140973872350416025 14170010 4 17676489462705212469 14294032 229 16055778463712008137 15131766 46 18056750168476804840 15183329 4 16774085097985985409 15419008 47 17458059352902113885 15461852 350 18201425971377424621 15840311 113 18408324402258614549 16120349 18 18411134745410185845 17844677 252 18411699842224866908 19309040 13 18124318474387903628 20771845 171 17346609568391237813 21285901 2 12895082812392578106 22122407 14 18272102611783909849 221357 26 18335137558392041324 22956985 138 14854105653270530578 23081809 10 17703782652789701631 23522609 53 17559976440334868601 23559900 14 17603591850199531518 24771750 20 15431474769318906383 249057 25 17846508010443542769 249057 3 18342458141080400230 255183 451 17914624856867877142 3004659 81 17632294558546515690 335352 9 16081094779947180779 34797466 226 18411136935200038927 394071 54 17968373554334790132 397830 11 18042414697708824891 4073 2 18337952397589336971 4093350 32 18410576197070177598 4325135 7 17703790297847156651 44555599 121 18130796637795078753 57828716 16 17488735804662957135 59755656 520 17346586466379675495 68570916 9 18270960271411923663 > 559.26 21.99 2.59 1.58 35.19 2.82 0.54 2.14 -3.82 -7.68 -0.03 0.67 0.1 -0.54 > 1156.567 > 323 > 2 5 10 $$$$