14759316 -OEChem-05102411303D 74 75 0 1 0 0 0 0 0999 V2000 3.1917 3.5114 1.5829 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6643 4.9008 1.4148 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3258 -0.8182 1.5760 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4973 -0.4878 -2.1579 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2072 -0.5835 -1.8213 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7284 1.7999 1.9978 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1412 3.4529 -1.9262 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2278 -2.0953 -0.1388 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1251 -1.1664 0.4255 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3227 1.9011 -0.2461 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8543 0.7949 -0.2558 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6109 2.2711 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5927 -1.6031 -0.0176 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5979 -2.6617 -0.4432 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1533 -2.2411 0.2955 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4704 -3.3954 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3201 0.8403 -0.2180 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8526 -4.0278 0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4908 -3.8969 0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4603 1.1380 -1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1927 -1.6242 0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6620 -0.3954 -0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5317 -0.3888 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0131 -2.0732 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8408 2.0951 -0.9117 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4083 3.1691 0.5015 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9871 -3.0086 1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8867 -4.6882 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5634 2.2481 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5078 -4.9859 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4154 -0.0527 -1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2194 2.3945 -0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4223 2.6180 -1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6873 3.1301 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1316 3.9287 1.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7663 -1.3034 1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3778 -2.9879 -1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1277 -2.5719 -0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6937 -4.1662 1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 -3.0491 2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6940 0.7168 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0021 -4.8036 1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0179 -2.7353 -0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4904 -4.3369 0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6091 -3.5967 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0636 1.3240 -2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3547 -0.8559 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0951 -1.2014 -1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7446 -2.7984 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3169 -1.7684 0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 1.9627 -1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0730 2.2918 -1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7166 3.8754 -0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9393 0.7799 0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1505 -2.4327 0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8711 -2.3519 1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9272 -3.5532 1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8173 -5.2532 -0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0557 -5.3913 -0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8394 -3.9590 -1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2683 0.1887 -1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9290 -0.9328 -1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8085 -0.3266 -0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5708 3.2765 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6347 2.2824 0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0502 2.5977 -1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2831 -5.8836 0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5241 -4.6760 0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4827 -5.2591 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7163 2.7571 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7295 4.0743 -0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8881 1.4945 0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6335 4.6365 2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3225 3.2578 2.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 23 2 0 0 0 0 6 29 2 0 0 0 0 7 33 2 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 8 43 1 0 0 0 0 9 15 1 0 0 0 0 9 23 1 0 0 0 0 9 47 1 0 0 0 0 10 17 1 0 0 0 0 10 29 1 0 0 0 0 10 52 1 0 0 0 0 11 22 1 0 0 0 0 11 25 1 0 0 0 0 11 54 1 0 0 0 0 12 26 1 0 0 0 0 12 33 1 0 0 0 0 12 72 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 13 36 1 0 0 0 0 14 19 1 0 0 0 0 14 24 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 23 1 0 0 0 0 17 41 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 18 42 1 0 0 0 0 19 30 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 20 46 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 33 1 0 0 0 0 25 34 1 0 0 0 0 25 51 1 0 0 0 0 26 29 1 0 0 0 0 26 35 1 0 0 0 0 26 53 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 M END > 14759316 > 1 > 1 3 11 7 8 9 2 10 4 5 6 > 29 1 -0.23 10 -0.73 11 -0.73 12 -0.73 13 0.36 15 0.36 17 0.36 2 -0.23 21 0.57 22 0.57 23 0.57 25 0.36 26 0.36 29 0.57 3 -0.57 33 0.57 34 0.23 35 0.23 4 -0.57 43 0.37 47 0.37 5 -0.57 52 0.37 54 0.37 6 -0.57 7 -0.57 72 0.37 8 -0.73 9 -0.73 > 7.4 > 14 1 10 donor 1 11 donor 1 12 donor 1 24 hydrophobe 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 18 27 28 hydrophobe 3 20 31 32 hydrophobe > 35 > 6 > 0 > 0 > 0 > 0 > 1 > 32 > 00E1359400000001 > 88.7872 > 71.06 > 10290309 65 17835801177188299280 1100329 8 18338520716567707033 12166972 35 17897452696226357663 12788726 201 18053390898924459990 14068700 675 18055059965669622516 14784336 7 18192981626374449507 15439362 3 18408595951028457541 15968369 26 18123437679363576073 16728300 4 17538806529516143058 19930381 70 17978518855208116274 20028762 73 17619062833353788270 20600515 1 18046034152248082914 20775438 99 17908669021207197503 23559900 14 18411131437879614770 463206 1 18412267203152262829 57527295 17 17987789843534610453 > 673.73 9.22 8.11 1.65 4.82 3.3 -0.02 3.05 -2.19 -5.33 2.64 0.09 -1 2.15 > 1333.545 > 402.9 > 2 5 10 $$$$