60167834 -OEChem-05082415353D 55 58 0 0 0 0 0 0 0999 V2000 4.2309 -0.0428 -0.5119 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2395 -1.6801 -0.5811 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4423 1.7704 -0.5227 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8838 -0.6854 -0.5459 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7473 -1.8689 0.4204 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4029 -0.7125 -1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2864 0.5185 -1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3210 -0.9754 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9424 -0.4461 -0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5063 0.3815 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1036 -0.1258 1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2111 1.3191 -0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1031 -1.7438 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5652 -2.8841 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3695 0.3140 1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1764 -0.8134 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9910 1.2547 0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5422 1.3428 1.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0400 0.2969 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2272 1.3363 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9094 -2.8909 0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7016 -4.0474 0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5885 2.5399 1.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5389 1.3031 2.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0689 2.4014 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6945 0.3227 -1.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7236 2.4272 -1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5363 1.3878 -2.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5236 -1.4671 -1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6557 0.6053 -2.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8975 1.4790 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9467 -0.6426 1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7190 -1.9910 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4862 0.0514 -1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8421 0.2320 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7040 -2.5488 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6005 -0.8629 1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8056 1.7555 -1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8545 -0.0673 2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9789 1.6301 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9139 0.4550 1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3764 -3.7382 1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3523 -4.5395 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1622 -3.7338 1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2426 -4.7956 1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1230 3.4959 1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8566 2.5662 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0366 2.4666 2.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1567 2.2062 2.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0066 1.2165 3.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2096 0.4411 2.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2320 3.2234 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5599 -0.4791 -2.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3790 3.2565 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0460 1.4080 -3.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 2 36 1 0 0 0 0 3 12 1 0 0 0 0 3 17 2 0 0 0 0 4 13 2 0 0 0 0 4 16 1 0 0 0 0 5 16 2 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 15 2 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 26 2 0 0 0 0 20 25 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 60167834 > 1 > 1 108 78 39 88 18 67 49 58 42 131 96 11 40 19 53 54 87 90 62 101 41 72 114 81 130 115 2 117 93 112 16 57 36 106 37 77 102 64 74 125 76 13 84 35 82 134 129 119 133 127 110 79 111 15 17 85 55 73 103 97 86 3 23 29 59 25 71 61 109 45 123 38 104 9 91 83 28 14 56 70 68 63 32 113 89 24 98 100 105 21 48 132 50 75 107 124 66 80 118 44 47 65 30 126 94 92 128 8 51 10 12 60 26 27 22 95 69 7 52 43 121 34 20 116 4 31 5 33 46 99 6 122 120 > 34 1 -0.59 10 0.1 11 -0.15 12 0.16 13 0.41 14 -0.14 15 -0.15 16 0.62 17 0.16 18 0.14 2 -0.87 20 -0.14 21 0.16 22 0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.62 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 42 0.15 5 -0.62 52 0.15 53 0.15 54 0.15 55 0.15 7 0.25 8 0.25 9 0.37 > 6.8 > 10 1 1 cation 1 2 donor 1 3 acceptor 3 18 23 24 hydrophobe 3 2 4 13 cation 3 4 5 16 cation 4 1 6 7 8 rings 6 19 20 25 26 27 28 rings 6 3 10 11 12 15 17 rings 6 4 5 13 14 16 21 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0396169A00000001 > 99.5459 > 50.889 > 10 15 17894354375554356348 10291535 26 18131358513816336363 10928967 22 8214136309510004701 11036077 4 14273745045061520817 11135609 201 18339930286818118793 11524674 6 14056996135469980897 12107183 9 17967525779740974358 12895837 130 16988572273245892425 12988421 55 18409454648329449651 13782708 43 10809342265593821020 14068700 675 18047749584072892295 15021287 119 16515683377231942750 15119646 57 16342878542263878123 15183329 4 18344143700942844680 15348495 7 15719401654670590212 15352257 5 12973882603221734664 15461852 350 18130500950533994566 15467298 65 11959190574909047500 16993427 108 16084215318305378139 20554085 129 18270379621391886427 21033648 29 17969229945338636469 21401589 2 18270696298158003435 21599406 157 13614253568174782340 21795232 338 7925912594947521519 2303208 19 11530477853138953670 249057 25 17458912668403940398 2748736 6 18341608205485434540 283562 15 18334861667021574019 3663271 9 17968372464114112786 397830 11 12613323152649445508 4144715 1 18190469440579767282 469060 322 18042708203469348827 484985 159 14490759022242480187 504579 68 11887683840458848618 5104073 3 18113901541938192642 563151 74 16660642891348200769 7226269 152 18341894091066419664 7970288 3 10159396718600165149 9981440 41 18408891728457241195 999808 66 8070028887093449660 > 551.32 20.37 3.41 1.89 40.35 2.83 -0.74 -16.28 -0.72 -4.28 -1.01 -2.46 -1.14 -0.06 > 1189.373 > 298.7 > 2 5 10 $$$$