60363106 -OEChem-05092408493D 49 51 0 0 0 0 0 0 0999 V2000 3.3277 -1.6239 1.2262 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1143 -2.9065 0.9008 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6724 -1.0124 -0.3158 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8454 -0.8935 -1.1999 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0282 -0.9712 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4050 -1.9998 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3471 0.0479 -1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8009 -2.0275 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4794 -3.1448 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8884 -3.1235 -0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9963 -0.7867 1.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7936 -2.2306 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4324 1.4101 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6532 -1.8560 -0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6352 2.1158 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3085 1.9696 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 -0.0957 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5847 0.1234 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7142 3.3813 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3873 3.2350 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5901 3.9408 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6940 0.8416 1.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9899 1.3240 -1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0822 2.0213 0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7357 2.2615 -0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5931 -0.1510 -0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0515 -1.0386 -0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4974 -2.0770 -1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0539 -0.0323 -2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3589 -0.0824 -1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0079 -4.1047 -0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5421 -3.1037 1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -3.9874 -0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8161 -3.2474 -1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0091 -0.6007 2.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3784 0.0725 2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6180 -1.6596 2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8496 -2.1297 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7484 -2.3980 -1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4243 -3.1344 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5132 1.7230 -1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3652 1.4310 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 3.9353 -0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5119 3.6709 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6509 4.9270 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9681 0.6609 2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7245 1.5219 -2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6624 2.7601 1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0463 3.1849 -0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 8 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 14 2 0 0 0 0 4 18 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 13 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 16 20 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 23 2 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 60363106 > 1.2 > 1 134 58 72 146 89 11 16 46 69 111 113 123 21 39 147 125 131 118 19 110 9 34 62 68 50 8 100 77 126 145 74 80 84 81 116 7 73 130 2 51 115 44 95 64 36 142 82 85 48 3 15 55 49 28 18 114 52 88 120 17 136 91 94 102 41 105 13 4 112 38 148 90 63 65 139 92 140 122 137 75 32 40 43 57 47 12 138 59 149 129 67 30 132 22 24 97 133 35 76 29 27 96 117 127 5 144 61 150 101 83 128 79 93 107 121 26 141 53 86 99 10 143 70 106 104 45 60 37 66 23 119 54 20 103 31 25 108 135 56 78 71 14 6 124 42 87 98 33 109 > 31 1 -0.08 10 0.18 13 -0.14 14 0.2 15 -0.15 16 -0.15 17 0.04 18 0.23 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.66 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.3 6 0.06 7 0.44 8 0.57 > 8 > 6 1 2 acceptor 1 4 acceptor 3 5 11 12 hydrophobe 5 1 4 14 17 18 rings 6 13 15 16 19 20 21 rings 6 17 18 22 23 24 25 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0399116200000001 > 55.4728 > 30.518 > 10439779 11 17834665003492610674 10498660 4 18412262835164780462 10670039 82 18337122245489014508 11059048 146 18127706932685145664 12107698 1 18335699412770840314 12596602 18 16951118620715346594 12788726 201 18336270149050900489 12925494 130 18050288068542612105 12978246 48 18335982068784117440 13140716 1 17904200682775295550 13402501 40 18270114754963687680 13617811 41 18266723732883550141 13726171 33 18411425041960456288 13965767 371 17752198388566313500 14251764 38 18338232639830558434 14363568 33 17398967457555216201 14466204 15 17976814299386154762 14468879 13 18335426716295209241 15322535 138 18264762169331018372 20715895 44 17975117756785497221 21033648 29 17627760086689551610 21049683 118 17172087219526649641 21623110 236 18339645530138240401 21864079 5 18411695452995215286 22749437 52 18338509721356444764 23559900 14 18126000460484083734 38570 142 17024610008692874676 392239 28 18338516472965945184 469060 322 18339093682363926561 474 4 17904762180987488479 474144 1 17533229797539152612 5048184 11 18339085869834596180 5081480 168 16841093532802788934 5309563 4 18051130586400931411 6004065 56 18124027091064097903 6036956 94 18117840125648729893 653340 110 18412263934602827945 7808743 9 18123751113518457482 9981440 41 18409719651843096274 > 502.51 11.29 5.02 1.26 5.81 1.59 0.21 4.29 1.5 -3.23 0.3 0.48 -0.04 0.39 > 1050.617 > 286.1 > 2 5 10 $$$$