68984756 -OEChem-04242419583D 54 56 0 0 0 0 0 0 0999 V2000 -3.8008 -3.1443 -2.3475 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7103 -1.5561 -3.3561 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 2.8627 0.6268 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7605 0.0359 0.3092 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0946 -1.4644 0.4451 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1050 -1.0346 -1.6503 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6019 1.9801 0.7075 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5346 1.0457 -1.1262 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4193 1.5162 -1.1002 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8636 1.4068 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7611 2.2185 -1.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4848 2.3104 -0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 1.8865 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3412 0.4063 -0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1383 -0.2385 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6497 -0.0572 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6946 1.9440 0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4808 0.4799 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 3.1296 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3991 1.0317 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0031 1.4806 1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4566 -1.4324 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5326 -0.2269 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1693 -2.6146 0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2453 -1.4090 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5637 -2.6028 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -1.9051 1.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3205 0.0865 1.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1577 -1.2097 1.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1524 -1.9688 -2.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3551 -0.9826 1.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3030 -1.9745 2.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5773 2.1616 -2.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3727 3.1099 -1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 0.0216 -1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4282 0.2113 -1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 2.7289 1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6496 3.8906 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6239 1.9478 1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0757 0.6963 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6525 -3.5540 0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3310 -1.4002 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1187 -3.5235 0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3424 -2.9890 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 -1.6757 2.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5562 -0.0619 2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7988 1.0615 1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 -1.5399 2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5044 -1.4132 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2934 -0.1240 1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3123 -2.1655 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1995 -0.9411 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0890 -2.7208 2.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4840 -2.0618 3.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 3 13 1 0 0 0 0 3 19 1 0 0 0 0 4 18 1 0 0 0 0 4 28 1 0 0 0 0 5 22 1 0 0 0 0 5 27 1 0 0 0 0 6 16 1 0 0 0 0 6 30 1 0 0 0 0 7 20 2 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 8 36 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 19 2 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 15 23 2 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 19 38 1 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 26 2 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 29 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 31 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > 68984756 > 1.2 > 1 55 29 38 83 60 6 75 30 62 68 44 26 82 24 18 69 70 5 37 84 74 39 72 11 53 58 40 78 36 22 13 2 15 25 61 76 35 47 7 71 21 79 45 73 19 56 41 43 51 57 80 81 33 66 14 63 59 85 32 65 23 54 64 28 4 3 8 9 46 16 52 77 34 12 20 31 42 49 67 48 10 27 50 17 > 43 1 -0.34 10 0.05 11 0.48 12 0.05 13 0.43 14 -0.15 15 0.09 16 0.08 17 -0.15 18 0.08 19 -0.01 2 -0.34 20 0.54 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 0.42 3 -0.28 30 0.96 31 -0.29 32 -0.3 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.36 52 0.15 53 0.15 54 0.15 6 -0.36 7 -0.57 8 -0.73 9 -0.57 > 12 > 9 1 32 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 5 3 9 12 13 19 rings 6 10 14 16 17 18 21 rings 6 15 22 23 24 25 26 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 041C9FB400000001 > 86.8773 > 45.676 > 10622 236 17985524874707436263 12166972 35 17240772744313688838 13782708 43 17023188262257885265 14705955 166 15625948577925725697 15297060 5 17632577149851103102 15320294 125 18272652337912295671 15537594 2 18411141363269207956 15721738 202 18341334413914924088 16728300 4 18339083684027941121 19246450 95 17987809484583462305 19303781 99 18114450181487578170 20028762 73 18336546002686151954 20554085 129 16343430514644756689 208703 8 18334296418289276642 21133410 62 17604137156180102019 21197605 99 18334584538419125314 25269216 80 15213024856385610569 3680242 22 18342460369571808575 404807 78 15864652650899663824 439807 62 18113625577519975897 46194498 28 16443352026104996372 463206 1 18337387240232942148 484989 97 17604447282851515842 5104073 3 17345193501011159809 6691757 9 17203888557550346319 9896288 288 17983866574870556896 999808 66 18260554420383869235 > 604.69 19.45 3.54 2.13 3.12 0.33 1.55 -15.17 -7.57 -1.91 -0.21 4.38 -1.61 -0.99 > 1291.436 > 337.6 > 2 5 10 $$$$