41065773 -OEChem-03282406083D 58 60 0 1 0 0 0 0 0999 V2000 -1.0349 -1.5602 -0.0539 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6363 -2.6891 -1.6738 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1864 2.2498 -0.5154 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4777 3.2722 0.7032 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7971 0.4891 0.9856 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2297 -1.7606 -0.2659 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 -0.4662 -0.0217 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5384 -1.3707 -0.4166 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8319 -0.0556 0.4141 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2506 -0.5174 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5336 1.3083 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8027 -1.1220 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1490 1.8423 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5083 -1.8754 0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4137 -0.5636 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0980 0.7802 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2509 0.5510 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3908 -0.6686 -1.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6852 0.9829 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8832 -2.4980 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0104 -0.2052 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0238 2.2625 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1518 -1.4595 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9419 3.4660 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2318 3.2413 -1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2694 -0.4504 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 -0.6928 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7439 -0.0149 1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9382 -0.7110 0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5722 -1.7646 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7361 0.0786 1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2564 2.0803 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5336 1.2289 -1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9657 -1.4848 -1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8373 -1.9831 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1898 2.2153 1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8924 2.6891 -0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7969 -2.6324 0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3447 -1.7588 1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2847 0.2038 0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0860 0.8013 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2085 1.4730 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4363 -0.8847 -1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8137 -1.5005 -1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1541 0.2373 -2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6812 -1.8757 1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0910 -2.6816 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9313 -3.4645 1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9023 0.3229 0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3562 4.2539 -1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1638 3.7607 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0854 -2.0930 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 2.4547 -0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0234 2.9135 -2.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8270 4.1580 -1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6384 0.8704 1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9404 -0.4744 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1180 -2.5638 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 21 1 0 0 0 0 2 23 2 0 0 0 0 3 22 1 0 0 0 0 3 24 1 0 0 0 0 4 22 2 0 0 0 0 5 26 2 0 0 0 0 6 27 1 0 0 0 0 6 30 1 0 0 0 0 7 21 1 0 0 0 0 7 23 1 0 0 0 0 7 49 1 0 0 0 0 8 23 1 0 0 0 0 8 26 1 0 0 0 0 8 52 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 20 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 16 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 41065773 > 1 > 1 47 62 48 21 34 5 39 10 57 56 42 19 30 61 50 38 58 36 33 40 51 28 59 64 8 29 13 18 54 45 27 44 52 37 23 63 11 43 41 46 24 15 9 17 7 53 25 35 6 60 14 55 26 22 16 31 12 4 32 49 20 2 3 > 27 1 -0.08 12 0.18 13 0.18 15 -0.14 16 -0.18 19 -0.09 2 -0.38 21 0.1 22 0.81 23 0.5 24 0.28 26 0.71 27 0.05 28 -0.15 29 -0.15 3 -0.43 30 -0.01 4 -0.57 49 0.37 5 -0.57 52 0.37 56 0.15 57 0.15 58 0.15 6 -0.28 7 -0.49 8 -0.49 > 10.8 > 11 1 2 acceptor 1 20 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 10 17 18 hydrophobe 5 1 15 16 19 21 rings 5 6 27 28 29 30 rings 6 9 11 12 13 15 16 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 11 > 02729D2D00000001 > 81.9193 > 55.915 > 10 15 18342166779468451506 10050765 1 18046913954760709907 11578080 2 12822475397578507537 11963148 33 17831299767947010787 12166972 35 18342457049720857528 13383668 362 18124022692716640640 13402501 40 18272647914438890866 13782708 43 17894914079187891043 13811026 1 18409724046042564804 14040221 8 17676204637949651253 14117953 113 18342459222900118750 14955137 171 18342737442165219344 15183329 4 7781519221981970894 15849732 13 18273210898039991750 15927050 60 17694500743121607268 18336668 15 18260551104046851861 19611394 137 18336554905351659523 20642791 13 18198348363892872705 20721686 56 18261677072662491665 20771845 140 17203339943491014087 20771845 171 17605844848172507861 21267235 1 18410295808809922210 21792934 111 18413383233250652921 22224240 67 17703783726347376758 23559900 14 18263643025618417121 24771293 8 18131073709854933600 25019877 29 17418370277716575838 2747138 104 18341896281689437184 3004659 81 18113898269193821808 335352 9 18409727366215743735 3383291 50 18334857246808994211 350125 39 18409732872322164605 4340502 62 14549022087147023812 4461854 278 18060144266308759543 59521660 218 17895202159645201716 59682541 35 18202279229884704954 > 591.65 21.67 3.38 1.05 3.25 2.57 -0.26 -13.72 5.17 1.21 -0.86 0.21 -0.18 0.12 > 1221.528 > 342.6 > 2 5 10 $$$$