5841742 -OEChem-05102422393D 55 58 0 0 0 0 0 0 0999 V2000 -3.4072 2.2845 0.1437 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0497 0.8020 -0.5089 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9048 -0.2497 -0.5392 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4287 0.2676 0.5333 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0512 0.0859 -0.5388 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 1.8168 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5182 1.6836 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 0.6926 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 0.4224 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2512 -0.8889 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1224 -0.5724 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -0.7055 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1103 0.0532 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4999 -0.3945 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4274 3.1706 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4004 2.8922 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9615 -1.3300 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3254 -1.4633 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 -0.0694 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1105 -2.2407 -0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3392 1.4959 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6846 1.0131 0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5954 -1.2674 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6914 1.9049 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1462 -0.3354 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2390 1.0590 -0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2102 -3.0975 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4502 -2.6128 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0818 -2.5402 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6030 0.9257 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9317 -2.8022 0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7289 -1.4761 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6551 -1.6926 0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3135 3.9468 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0611 3.1611 -1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0156 3.5008 0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4021 2.6928 0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5221 3.2901 -0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9876 3.6666 0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3441 1.6426 -0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1515 -2.6400 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6750 1.3329 0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5734 -0.9097 0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8517 2.9418 0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2111 -0.4216 0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8263 2.0459 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0971 -4.1457 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5771 -3.3946 -0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8005 -2.8120 0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1647 -2.3863 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3041 -3.2816 0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2420 1.8038 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9689 -2.7136 0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3849 -3.3308 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9390 -3.4082 -0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 40 1 0 0 0 0 3 13 2 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 20 2 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 2 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 25 1 0 0 0 0 18 31 1 0 0 0 0 19 26 2 0 0 0 0 20 27 1 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 28 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 30 2 0 0 0 0 25 45 1 0 0 0 0 26 30 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 51 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 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 5841742 > 0.8 > 2 30 16 12 25 21 35 14 20 27 33 26 17 11 15 3 5 28 10 4 24 22 7 29 31 18 9 1 19 34 23 13 6 8 32 > 43 1 -0.57 10 0.09 11 -0.15 12 -0.15 13 0.36 14 0.03 15 0.14 16 0.14 17 -0.14 18 -0.14 19 0.18 2 -0.46 20 -0.15 21 0.56 22 -0.18 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.14 3 -0.49 30 -0.15 31 0.14 32 0.15 33 0.15 4 -0.18 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.18 51 0.15 52 0.15 6 -0.14 7 -0.14 8 0.1 9 0.18 > 4 > 7 1 1 acceptor 1 2 donor 1 3 acceptor 6 10 13 14 21 22 24 rings 6 10 14 20 23 27 28 rings 6 17 18 19 25 26 30 rings 6 6 7 8 9 11 12 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0059234E00000002 > 128.353 > 35.552 > 100830 39 18340206302511814969 10299344 5 18408605859601632098 10319926 262 18201709653213191665 10411042 1 18409446981876558548 10625338 86 14908180837552009114 10939801 23 18271805787368873614 11135926 11 18334570197170116735 11315181 36 18409730673625540913 11524674 6 16702300170068241743 117089 54 17973448990804817595 11963148 33 18336257951561051674 11991303 11 14562825377385840874 12166972 35 18342740758027918609 125118 31 9799688208413008106 12522641 126 18042131023783517372 13248334 5 18048598415275972788 1361 4 18339080393909646582 13685833 64 18411982472790295168 13690498 29 18113328705180630333 13811026 1 18342457011150274870 13885169 127 18411700972138765329 14040222 275 18188793681679445924 14178184 131 18130784624803583559 14251764 18 18343584044812218044 14394314 77 18336267838691136057 14556957 393 15285645343778073279 14849402 71 18339928241607285008 15183329 4 17603300457959023626 15198563 99 16226320417903602694 15352257 5 18410573985378798194 18335252 98 18410573999033281184 18608769 82 18411979148511988440 18681886 176 18341045315429388697 19841028 212 18267022761734263914 21130935 74 18342175532274222794 21197605 99 18412545397718413038 21267235 1 18409450314844480961 21315759 40 18333737909495465516 23522609 53 18119842215821349157 23559900 14 18338792438201488521 23569943 247 18118400644935290690 24771750 20 18045507662942704108 25025965 108 18130213970059070015 3383291 50 18261110820074860275 397830 11 16414617410694298434 4073 2 18188776179117956914 44389302 135 18267013965841832042 4461854 278 18130515244296834639 5104073 3 18059859506388260465 54039377 194 18334861671410999659 6691757 9 15913322516482429103 9831232 110 18198911314833154142 99344 41 18411700950369114358 9962374 69 18199460129658508399 999808 66 18114190756746313235 > 612.17 26.98 3.34 0.71 12.14 0.33 -0.01 17.87 -2.73 -1.51 0.12 -0.15 -0.01 -1.2 > 1348.785 > 330.7 > 2 5 10 $$$$