60191166 -OEChem-04242417043D 58 61 0 1 0 0 0 0 0999 V2000 -3.7388 4.6253 -0.6125 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 2.6474 2.5282 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9392 -0.8559 -1.6404 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8012 -0.5068 1.3482 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1384 2.2063 0.3552 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8318 0.3706 -0.0146 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1519 -0.0267 0.1626 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0683 1.4908 -0.9031 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6017 1.6625 -0.9503 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4543 2.7557 0.1272 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4731 0.1255 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5224 0.4523 -0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4120 4.1893 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3528 2.0690 1.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8365 1.1425 1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0549 -0.2703 -1.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8213 0.0819 0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9878 -0.2188 -0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8865 -1.3633 -1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6529 -1.0111 0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1857 -1.7337 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0518 -2.8746 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4579 -0.4880 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4991 -0.2678 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7025 -1.1603 -1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1248 -3.5728 1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7849 -0.7203 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9884 -1.6126 -1.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0248 -4.7465 1.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0297 -1.3926 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0903 -0.9969 0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5306 2.0653 -1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8884 2.1206 -1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1010 2.6641 1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0486 -0.4851 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3748 -0.4370 -1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8124 4.3166 -1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 4.8386 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7257 1.7791 1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 0.4210 2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8260 0.0082 -2.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4089 0.6059 1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6810 5.5525 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2906 -1.9158 -2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8693 -1.2542 1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0815 0.4361 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6814 -3.1853 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3162 0.2557 1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9609 -1.3580 -2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4986 -3.3207 2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 -2.1330 -2.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7057 -4.5475 2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6265 -4.9725 0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4308 -5.6324 1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0034 -1.7698 -1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7765 -0.7404 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4668 -0.5041 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0952 -2.0885 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 43 1 0 0 0 0 2 14 2 0 0 0 0 3 18 2 0 0 0 0 4 27 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 18 1 0 0 0 0 7 23 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 10 13 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 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 17 20 2 0 0 0 0 17 42 1 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 22 26 2 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 24 48 1 0 0 0 0 25 28 2 0 0 0 0 25 49 1 0 0 0 0 26 29 1 0 0 0 0 26 50 1 0 0 0 0 27 30 2 0 0 0 0 28 30 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > 60191166 > 1 > 1 15 19 43 21 26 24 16 23 33 25 35 40 14 6 7 41 38 22 34 32 12 28 10 29 18 39 9 17 13 36 37 11 5 27 42 4 31 20 8 30 3 2 > 43 1 -0.68 10 0.22 11 0.3 12 -0.11 13 0.28 14 0.57 15 0.36 16 -0.15 17 -0.15 18 0.69 19 -0.15 2 -0.57 20 -0.15 21 0.03 22 -0.18 23 0.12 24 -0.15 25 -0.15 26 -0.29 27 0.08 28 -0.15 29 0.14 3 -0.57 30 -0.15 31 0.28 4 -0.36 41 0.15 42 0.15 43 0.4 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.51 50 0.15 51 0.15 55 0.15 6 -0.66 7 -0.55 8 0.22 9 0.11 > 8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 4 5 8 9 10 rings 6 12 16 17 19 20 21 rings 6 23 24 25 27 28 30 rings 6 5 6 8 11 14 15 rings > 31 > 3 > 0 > 1 > 0 > 0 > 1 > 4 > 039671BE00000001 > 105.393 > 56.127 > 10411042 1 18264209274522952743 11756154 5 18337106873332323059 12218070 45 16844160341595652079 12539747 363 18342465858857323401 12596602 18 18339635621985974194 13540713 4 17986929956189781305 1361 4 18335421227834361658 13631057 29 18261107469767682043 13782708 43 18343580712376863606 14068700 675 18113621222354384165 14647877 103 11527954477684257138 14904525 67 9510875082725724090 14950920 106 14979664555171323867 15064981 113 14057539306957072795 15183329 4 12829482645696805390 15324884 4 18052224523515299885 15461852 350 17968096400975718502 15513586 35 13685146865139733499 16990366 60 18118407478138704267 17686467 74 18335693975901159140 17780758 139 17203328901530898707 18608769 82 17774994705538563142 19611394 137 18273209833800803434 20721686 146 11239738373788219227 21344244 246 17751084828132752444 21796203 349 17773887578247702715 22899556 10 17761776157279516257 22899556 105 18190763001088158116 2303208 19 17775007839363646182 23081809 10 17458918029203139676 249057 25 17749117669176791692 2747138 104 18273220806988758638 3383291 50 18339080496509418219 3418910 222 18412832404586977716 3504750 166 17534610526867021998 4015057 19 15792029873879254676 4073 2 18199467667420668532 4330586 98 16661498478809398035 5104073 3 17559114273169025802 6009941 240 18271528607327972729 636775 8 18409456895056684454 6376802 90 18051413963848168900 6698420 124 17697606485149482081 999808 66 18273495684421046614 > 599.55 21.73 4.64 1.68 36.39 1.7 0.17 -26.09 3.88 -12.73 1.38 0.05 -0.12 2.91 > 1283.256 > 330 > 2 5 10 $$$$