24825436 -OEChem-05062415183D 60 63 0 1 0 0 0 0 0999 V2000 6.9491 0.1274 -1.5100 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 -0.9219 1.0573 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 -1.0315 0.3299 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2097 -2.3615 0.6698 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7367 -1.0981 -1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7349 -2.9138 -0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3155 -2.0037 1.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4869 0.0144 0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4919 -1.8251 -1.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4785 -0.5209 1.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6293 0.1509 2.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3544 1.4301 0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9688 -0.6757 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9933 -0.2888 1.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9292 1.9059 -0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3465 2.3004 1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1408 -0.0639 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0088 -1.5963 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1599 0.4934 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5264 -0.4895 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8031 3.2520 -1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4723 3.6465 0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1023 4.1223 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2397 -1.3478 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3909 0.7420 -0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6861 -0.2391 -1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4308 -0.1787 -0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0733 -0.6291 -2.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4568 -3.1113 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6083 -1.7111 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8492 -0.1293 -1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1485 -3.8009 -0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2195 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2365 -2.5573 1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9950 -2.2308 2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3540 -1.1524 -1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3310 -2.2398 -2.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 -1.4138 1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5876 -0.0600 3.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5519 1.2405 2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7719 0.2757 2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1685 -1.3456 1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 1.2455 -1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7995 1.9452 2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9796 0.9963 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3851 -0.6363 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8715 -2.5116 1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3769 1.2337 -0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6824 -1.5537 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2961 0.0672 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2518 3.6229 -2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 4.3240 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 5.1703 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0408 -2.0744 0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5261 1.6579 -1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9348 -0.8127 -2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5138 0.8207 -2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8463 -0.0476 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2669 -1.6916 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1651 -0.4430 -3.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 29 1 0 0 0 0 5 9 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 10 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 21 1 0 0 0 0 15 43 1 0 0 0 0 16 22 2 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 24 1 0 0 0 0 18 47 1 0 0 0 0 19 25 2 0 0 0 0 19 48 1 0 0 0 0 20 26 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 2 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 27 2 0 0 0 0 24 54 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 M END > 24825436 > 1 > 1 15 11 36 74 4 44 40 17 29 21 61 20 33 13 46 69 53 65 28 32 56 57 66 10 62 27 77 76 45 58 70 23 68 72 51 9 19 25 54 67 60 48 37 22 30 75 14 26 31 34 6 47 71 24 12 43 52 39 73 16 5 50 3 38 41 49 59 7 8 42 64 55 63 2 35 18 > 29 1 -0.18 10 -0.28 11 0.14 12 0.03 13 0.1 15 -0.15 16 -0.15 18 -0.15 19 -0.15 2 -0.87 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 27 0.18 3 0.51 38 0.4 43 0.15 44 0.15 47 0.15 48 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 7 0.14 8 -0.17 > 8.8 > 8 1 2 cation 1 2 donor 1 28 hydrophobe 5 11 14 17 20 26 hydrophobe 5 3 4 5 6 9 rings 5 3 4 7 8 10 rings 6 12 15 16 21 22 23 rings 6 13 18 19 24 25 27 rings > 28 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 017ACE5C00000001 > 85.0605 > 41.088 > 10906281 52 18192738681807314129 10930396 42 18195217067305934544 11578080 2 17605836051830961477 12011746 2 18408889550528117041 12788726 201 18334294224030129568 12969540 114 18260823817358707071 13583140 156 18042979855117752451 13726171 33 14780370234795902701 13911987 19 18333454239827578383 14289585 56 18266156423632314933 14787075 74 18260825960626086831 14955137 171 18124065500212470603 15840311 113 12757416212705982847 16994733 274 15068620525956870556 17349148 13 17846511365002950011 17492 54 18335134298079340471 17980427 23 17896619318094704661 20600515 1 17971505998379032633 21033648 29 17240762934360380409 22907989 373 18337394812577244328 23402539 116 18341901753208850771 23558518 356 17686337568810625691 23559900 14 18187092792862359640 283562 15 18265055734445001512 3493558 16 17022908930169201421 5171179 24 18271514364779530977 > 573.12 12.35 3.59 1.96 0.38 3.99 -0.15 -4.14 -8.63 0.05 0.02 -2.36 -0.33 -0.45 > 1216.23 > 322.8 > 2 5 10 $$$$