23983656 -OEChem-03292410283D 74 75 0 1 0 0 0 0 0999 V2000 1.0175 -4.3954 -1.3140 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8907 -5.1941 -1.1620 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8630 1.0371 -1.5313 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0524 2.3296 -1.5419 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9324 -2.0779 0.8653 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5881 -1.4779 -1.8580 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9608 -3.5464 2.1616 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2204 0.9622 0.3537 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1146 1.6431 0.4755 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8912 -0.4976 0.1240 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6586 -1.7093 0.6278 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 -2.3601 0.1648 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1931 2.2907 0.4233 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1923 3.7047 -0.1383 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2059 0.0049 -0.1399 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6143 0.5400 0.0765 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3410 0.8587 -0.1503 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1145 1.3787 -0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7270 4.6586 0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0895 1.4457 1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8459 1.9009 -0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0974 1.6732 -0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6187 4.2671 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9943 -1.3468 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9014 0.6714 1.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 -2.9547 1.2004 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2218 -2.7874 -0.3460 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7352 6.0799 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5155 2.8865 0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3078 0.5905 1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9434 -1.5228 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6558 1.8591 -2.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3565 -2.9197 1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5892 -4.2196 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0091 -3.7728 -1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5272 2.3243 1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1359 3.6977 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0255 -0.1751 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3350 -0.1787 -0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9847 0.8413 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4298 4.6826 1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7501 4.2860 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2926 1.2477 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2809 1.0619 1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4411 1.4638 1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8786 2.2167 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2086 2.6766 -0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 3.6625 -0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6628 5.2739 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0440 4.3022 0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2823 1.4394 2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9440 0.9793 1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7766 -0.2564 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5610 -3.0051 2.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3851 -0.6632 0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8090 -3.2542 0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9793 -0.9888 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5428 6.6510 0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1968 6.6079 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9032 6.0912 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1783 2.9349 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6693 3.5440 0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0619 3.3005 1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9890 0.5003 0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8673 1.0367 2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0166 -0.4178 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2583 1.0645 -2.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6090 1.7003 -2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9674 2.8114 -2.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6822 -4.2667 0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2688 -5.1152 0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3606 -1.8304 -0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9795 -4.1948 -1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6275 -3.2591 -2.3960 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 18 2 0 0 0 0 4 22 2 0 0 0 0 5 24 2 0 0 0 0 6 31 2 0 0 0 0 7 33 2 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 43 1 0 0 0 0 9 13 1 0 0 0 0 9 22 1 0 0 0 0 9 44 1 0 0 0 0 10 17 1 0 0 0 0 10 31 1 0 0 0 0 10 55 1 0 0 0 0 11 24 1 0 0 0 0 11 26 1 0 0 0 0 11 57 1 0 0 0 0 12 27 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 18 1 0 0 0 0 13 36 1 0 0 0 0 14 19 1 0 0 0 0 14 23 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 15 38 1 0 0 0 0 16 21 1 0 0 0 0 16 25 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 17 40 1 0 0 0 0 19 28 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 20 45 1 0 0 0 0 21 32 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 33 1 0 0 0 0 26 34 1 0 0 0 0 26 54 1 0 0 0 0 27 31 1 0 0 0 0 27 35 1 0 0 0 0 27 56 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 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 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 > 23983656 > 1 > 1 28 20 32 26 14 8 21 7 5 23 12 24 10 18 29 3 16 30 11 17 22 15 19 27 25 4 9 6 31 13 2 > 29 1 -0.23 10 -0.73 11 -0.73 12 -0.73 13 0.36 15 0.36 17 0.36 18 0.57 2 -0.23 22 0.57 24 0.57 26 0.36 27 0.36 3 -0.57 31 0.57 33 0.57 34 0.23 35 0.23 4 -0.57 43 0.37 44 0.37 5 -0.57 55 0.37 57 0.37 6 -0.57 7 -0.57 72 0.37 8 -0.73 9 -0.73 > 7.4 > 15 1 10 donor 1 11 donor 1 12 donor 1 23 hydrophobe 1 25 hydrophobe 1 28 hydrophobe 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 20 29 30 hydrophobe > 35 > 5 > 2 > 0 > 0 > 0 > 1 > 32 > 016DF62800000001 > 93.7175 > 76.149 > 1100329 8 18337959011949612464 11513181 2 17409349686432208119 12156800 1 15735809709488518451 12553582 1 18410291423564430012 12788726 201 18335697274034797600 13140716 1 18408037390779116986 14363568 33 17837786533936127419 14765038 42 18342190976222615760 14790565 3 18409740546790581537 15297060 5 18272657840055694674 161222 619 18118151150094492787 19311894 1 18341332283759227478 19319366 153 18040719181642852194 20764821 26 17398671688932566702 20775438 99 15606212778042405310 23558518 356 17908430495533882045 23559900 14 16971664824836248344 3178227 256 18337408110249810521 463206 1 18263930002274309900 5171179 24 17695073593017006256 6287921 2 17840300017585730187 > 673.73 8.66 8.46 1.59 0.36 0.97 -0.15 -1.02 -1.43 -4.7 1.24 0.92 0.26 1.75 > 1331.579 > 401.8 > 2 5 10 $$$$