44143049 -OEChem-05062401203D 50 52 0 0 0 0 0 0 0999 V2000 -2.3363 -2.1287 -0.3080 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8667 -4.4723 -0.3993 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 2.7484 0.0162 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1791 2.7633 0.0627 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8503 0.2332 -0.0675 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3935 3.2592 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6663 1.4321 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 1.4679 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4426 0.2616 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9060 3.5042 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4008 0.2495 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6605 4.1567 -1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7129 3.9941 1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6704 -0.9419 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2739 -0.9382 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6063 -0.9805 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 -0.7282 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6249 -2.1949 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 -0.5106 -1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7078 -0.7117 1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8913 -3.6210 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2031 -0.2763 -1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0799 -0.4773 1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8275 -0.2598 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0892 -5.8288 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0766 2.4062 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4822 0.2772 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9228 4.5834 0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0482 5.0649 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7117 4.4628 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4380 3.6285 -2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1028 4.8960 1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5279 3.3494 2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7653 4.2966 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2286 -1.9005 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3275 1.1259 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4026 -1.5143 -1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3211 -1.6590 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6942 -1.5551 1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3720 -1.8904 -0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3557 -0.5190 -2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1364 -0.8777 2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8696 -3.6849 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1125 -3.9432 1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7851 -0.1064 -2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5662 -0.4637 2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8958 -0.0772 0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0642 -6.4341 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0706 -5.9456 0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3033 -6.1814 0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 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 10 2 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 36 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 9 2 0 0 0 0 9 15 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 23 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > 44143049 > 0.8 > 1 85 94 148 21 5 54 121 125 98 112 95 55 141 104 113 84 92 138 122 90 56 128 44 63 19 49 132 140 103 116 77 146 50 147 111 13 105 61 86 8 16 70 139 130 47 110 107 74 115 129 108 9 29 143 66 80 23 96 126 10 68 39 60 2 37 83 64 38 133 65 71 149 36 152 118 14 150 20 34 97 69 45 62 102 81 12 93 6 106 127 67 100 32 25 114 136 142 145 35 3 119 135 59 75 51 73 4 137 109 42 26 46 124 40 99 57 28 79 52 89 123 144 120 11 41 134 58 88 131 22 76 48 33 153 7 151 27 43 15 53 30 72 17 24 78 101 117 91 31 87 82 18 > 32 1 -0.36 10 0.04 11 -0.15 14 0.08 15 -0.15 16 0.51 17 -0.14 18 0.28 19 -0.15 2 -0.56 20 -0.15 21 0.28 22 -0.15 23 -0.15 24 -0.15 25 0.28 27 0.15 28 0.15 3 0.05 35 0.15 36 0.4 4 -0.57 41 0.15 42 0.15 45 0.15 46 0.15 47 0.15 5 -0.87 6 0.26 7 -0.15 8 0.23 9 0.1 > 8 > 9 1 1 acceptor 1 2 acceptor 1 5 cation 1 5 donor 3 3 4 10 cation 3 6 12 13 hydrophobe 5 3 4 7 8 10 rings 6 17 19 20 22 23 24 rings 6 7 8 9 11 14 15 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02A191C900000001 > 68.0166 > 45.781 > 10319688 45 18267584787488812459 10319926 262 18197477577619387282 10411042 1 18194683898123408295 11056379 131 18410300207157613926 12107183 9 18196952157016910387 12236239 1 17750239115207952152 12390115 104 17985555454779851825 12616971 3 17386010504034368828 12788726 201 18261110802873742418 13052359 8 18337106748877926661 13140716 1 18268994353237463041 13911987 19 18046617907261229493 13955234 65 17114950449154327155 14790565 3 17765157163787329424 14844126 61 18334577936664047019 15042514 8 18410297986521942953 15250474 111 18187916224151306282 16087824 20 18409729522980669469 16992752 21 18266470978257033470 17138139 8 17605262085804216034 17539 30 18411131459528063519 19427546 20 18335425664302638596 21033648 29 17488724711326797064 21796203 349 17685811263587818003 22224240 67 18126853682045886561 23557571 272 18201446835395053540 23559900 14 18055923100421158766 255183 451 17981331406421855831 4073 2 18340206281448318106 4409770 3 18335416847235673247 469060 322 18339657714723160922 504843 32 18116714020068090645 5104073 3 18338787919958879058 5309563 4 18267020754897755458 5758199 1 17984706611120052961 5969126 39 18272077336085670503 6697151 62 17907835643049326183 6700243 42 17913245119697064070 77188 2 18050286170197799751 7970288 3 18265892647789569106 9981440 41 17903360303794696857 > 487.81 13.58 6.75 1.02 27.03 5.61 -0.09 4.89 -0.76 -19.47 -0.1 0.7 -0.32 -0.07 > 1034.669 > 275.9 > 2 5 10 $$$$