51743375 -OEChem-04262420243D 72 73 0 1 0 0 0 0 0999 V2000 1.4214 -2.4836 -1.7599 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3922 -0.9808 -1.4445 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8016 2.3177 -1.4928 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 -0.7056 -0.9206 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0592 -0.1617 0.6242 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1881 -2.9340 0.2495 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7024 -0.1676 0.0880 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1435 -2.7885 1.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6531 -2.0304 -0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0521 -4.4068 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6264 -2.6440 1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4905 1.3118 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6055 0.2516 -1.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4771 -0.3971 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1275 -0.4757 -0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 -2.4625 2.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4531 1.7715 1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9282 -4.5786 -1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2549 2.2225 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8768 0.9643 -1.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2046 0.0664 1.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9902 0.3905 -0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7223 -1.8952 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6325 3.1418 1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9549 -2.2815 1.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0758 3.5928 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 4.0524 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2830 0.8155 2.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1551 0.5311 -1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0589 5.5176 0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9140 1.6930 -1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0454 2.7533 -1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8185 -2.6558 0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5813 -0.6800 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0189 -3.6517 2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8434 -1.9255 2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2951 -5.0100 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0271 -4.8089 -0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7851 -1.7781 0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9602 -3.5309 0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2060 0.9087 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8365 -0.3315 -2.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7305 0.2297 1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1465 -1.5889 2.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 -3.3355 2.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 -4.0860 -2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 -5.6424 -1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9116 -4.1726 -1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9942 1.9107 -1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2855 -0.0946 1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0358 1.1339 1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8459 -0.4760 2.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0810 0.3125 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7411 1.4547 -0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5801 0.0359 -1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7962 -2.1150 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2742 -2.4871 1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3112 -2.2668 -0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 3.5054 2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1004 -1.3945 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5522 -2.1582 2.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3373 -3.1515 1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6772 4.2921 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6604 0.2683 2.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8150 0.1253 1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0495 1.3398 2.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5076 -0.4893 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5511 5.8635 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 5.7511 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2251 6.0832 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9634 1.7506 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1505 3.8222 -1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 15 2 0 0 0 0 3 20 1 0 0 0 0 3 32 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 43 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 33 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 34 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 10 18 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 16 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 16 25 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 24 1 0 0 0 0 17 28 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 26 2 0 0 0 0 19 49 1 0 0 0 0 20 29 2 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 27 2 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 27 30 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 32 2 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 M END > 51743375 > 1.2 > 3 56 55 43 28 34 57 58 44 10 31 33 30 1 11 6 62 64 38 61 13 48 16 23 41 27 51 18 59 39 60 15 40 29 35 65 63 17 53 25 21 32 24 20 7 49 19 36 12 8 2 47 52 26 5 46 54 42 45 4 22 9 50 14 37 > 30 1 -0.57 12 -0.14 13 0.48 14 0.3 15 0.57 17 -0.14 19 -0.15 2 -0.57 20 -0.04 24 -0.15 26 -0.15 27 -0.14 28 0.14 29 -0.15 3 -0.28 30 0.14 31 -0.15 32 -0.01 4 -0.66 43 0.37 49 0.15 5 -0.73 59 0.15 6 0.06 63 0.15 67 0.15 7 0.5 71 0.15 72 0.15 9 0.57 > 13 > 10 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 5 donor 4 14 21 22 23 hydrophobe 5 3 20 29 31 32 rings 5 6 8 10 11 16 hydrophobe 6 12 17 19 24 26 27 rings > 32 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 03158A8F00000003 > 78.4876 > 50.747 > 10305334 12 17621566808309704368 1100329 8 18123477330348256212 11578080 2 17096365038588877831 12035758 1 18054238901050796185 12553582 1 18195540199128581131 12788726 201 18339373985030862156 13083527 12 18261954037923359275 13140716 1 18196396752618504669 13149001 5 17838360805312188325 133893 2 16880510015462348598 14020679 6 17833273399660584736 140371 6 18049157761930069727 14178342 30 17833268619140288466 14955137 171 18411696565128656867 20691752 17 18197768019527871501 21421861 104 18119549664397249393 23419403 2 17829288511437909965 23559900 14 17765159366988890791 3178227 256 18048902946041952947 463206 1 18264765631390592050 469060 322 17171230712921955698 56638632 33 18041264526404099362 6669772 16 17906448080037038792 70251023 43 17838371534473004287 > 630.97 7.27 6.62 2.08 5.87 2.16 -0.31 -3.46 -2.49 -2.05 -0.67 -1.66 -0.43 -2.26 > 1301.233 > 362.8 > 2 5 10 $$$$