443489 -OEChem-10111910533D 63 66 0 1 0 0 0 0 0999 V2000 -3.9328 0.9137 -0.6028 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1437 -1.3426 -0.0407 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6967 -1.3549 -2.2719 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9513 -1.9562 -2.5178 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5491 3.7880 1.1059 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0179 3.0771 -0.3987 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4909 1.7336 1.3193 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 -2.8753 1.7024 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4432 -1.5518 -0.1161 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4624 0.2979 -0.4684 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9898 0.0471 -0.4729 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0737 1.8219 -0.2923 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8741 0.9578 0.3947 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2551 -0.4937 -1.6184 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5061 -1.4009 -1.2577 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9146 2.4240 0.8833 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4183 2.3853 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7060 -0.6427 -0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0100 0.3626 -1.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 2.0978 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1308 -2.6440 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2189 -0.1999 0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3235 2.6261 -1.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1643 1.2630 1.1417 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2711 -2.4953 1.1259 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6815 -1.1244 1.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2546 0.4527 -1.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9484 -1.5693 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3544 -0.8602 3.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3644 -1.6361 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1981 -2.1014 1.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1731 -0.1550 0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2073 0.5610 1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5708 0.1955 -2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 1.8813 1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6726 3.0273 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9566 2.8282 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7312 1.1078 -2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4381 -0.4900 -2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -3.4772 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1315 -3.0090 -0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3374 2.3002 -2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 2.5490 -1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 3.6963 -1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6388 1.4704 2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 -3.2297 1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6946 -0.0053 -2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0493 1.0548 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4858 1.1253 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7666 -2.4235 0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7814 -1.0091 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3013 -1.9764 -1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1633 -0.8206 -2.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 -2.4220 -2.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9434 4.3348 0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5544 -1.7541 3.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2993 -0.5932 3.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9714 -0.0669 3.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1284 1.1364 0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 -2.2488 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5163 -1.4477 2.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8336 -3.1311 1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1689 -2.0648 2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 11 1 0 0 0 0 2 30 1 0 0 0 0 3 14 1 0 0 0 0 3 53 1 0 0 0 0 4 15 1 0 0 0 0 4 54 1 0 0 0 0 5 16 1 0 0 0 0 5 55 1 0 0 0 0 6 20 2 0 0 0 0 7 24 1 0 0 0 0 7 59 1 0 0 0 0 8 25 1 0 0 0 0 8 60 1 0 0 0 0 9 30 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 12 23 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 26 2 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 29 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 31 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 M END > 443489 > 0.8 > 1 > 30 1 -0.52 11 0.26 12 0.06 13 0.26 14 0.28 15 0.28 16 0.28 18 0.14 19 0.26 2 -0.41 20 0.45 22 -0.28 24 0.48 25 0.42 26 -0.28 29 0.14 3 -0.68 30 0.66 31 0.06 4 -0.68 5 -0.68 53 0.4 54 0.4 55 0.4 59 0.4 6 -0.57 60 0.4 7 -0.68 8 -0.68 9 -0.57 > 3.8 > 17 1 1 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 3 18 27 28 hydrophobe 4 1 11 13 19 rings 6 10 11 12 13 16 17 rings 6 15 18 21 22 25 26 rings > 31 > 9 > 0 > 0 > 0 > 0 > 1 > 9 > 0006C46100000001 > 155.5924 > 86.705 > 10675989 125 17830987180037420789 10863032 1 18337118886497579766 11578080 2 17241587460417166188 12156800 1 16108759483895301987 12422481 6 17986647373822833514 12553582 1 18191580861418586801 12633257 1 18118951512707117515 13140716 1 18272656718542008241 13224815 77 18342454867755573327 14223421 5 18339917134641632397 14787075 74 18046907366111585542 14955137 171 18055075629610569000 16945 1 17917718989239213318 17492 54 17679042601550619260 18981168 100 16126652987259277282 20600515 1 18118390753155615044 20691752 17 18113903762108729737 20905425 154 18412825798008560309 21197605 99 16824755267014584595 21421861 104 18335991934682368225 23419403 2 16241319079351040590 23558518 356 18340213998486795049 23559900 14 18412257303362973861 35225 105 15884852521937694530 3797600 57 17969504998927821354 392239 28 18408602573967560114 484985 159 15517235245960968235 70251023 43 18058435522481266151 81228 2 18053095121548430293 > 585.14 5.81 3.72 2.2 2.55 1.36 -0.24 -1.52 0.25 0.38 -1.03 -0.85 -0.79 0.52 > 1259.779 > 315.9 > 2 5 10 $$$$