70035895 -OEChem-04262403033D 79 81 0 1 0 0 0 0 0999 V2000 -1.5235 0.7830 -4.6321 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5951 -0.6986 1.2202 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1273 -0.6165 1.0572 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9602 -2.7655 1.7107 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6027 2.6371 0.2254 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6743 -2.1102 3.5575 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4926 5.1328 0.6642 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7700 1.5551 1.7593 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5850 0.0830 -2.4722 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8194 0.6294 -0.6472 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7222 -2.0248 -0.4831 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9667 -3.0389 1.4474 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0507 -1.4332 -1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0359 -2.5366 -0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9105 -0.2266 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 -1.2985 -1.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 -2.0583 1.0446 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0587 0.2298 0.3528 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8386 -0.9821 -2.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4698 -2.0254 -1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 -2.2973 0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0899 -0.2473 -1.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7352 -2.7995 2.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5278 1.6141 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1010 -1.6270 -2.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6886 0.3682 -2.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3379 -0.9842 -3.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5663 0.0017 -3.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2167 -2.5993 2.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 2.7522 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8854 1.7365 0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2796 4.0128 0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0260 0.3805 1.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 2.9972 1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6370 4.1353 1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4094 -2.9699 1.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9238 -1.6584 0.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 -0.1733 3.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5037 -1.4215 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0684 3.3019 -0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1536 6.3817 0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0584 -0.1394 -1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4434 -3.1089 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9237 -3.2862 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9473 0.2729 -0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6748 0.5171 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7808 -2.4480 0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0882 0.2910 0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0587 -0.2281 -2.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -0.4605 -3.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7175 -1.8205 -3.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 -2.3913 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2335 -1.2770 -1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6008 -2.8680 -1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2135 -2.4307 3.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5332 -3.8744 2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 -2.4712 -3.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3903 1.1580 -1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4384 -1.2886 -4.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5339 0.8665 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5054 -3.4811 0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4979 3.0914 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1366 5.0805 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7591 -3.8189 0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7981 -3.0907 2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5754 -0.8185 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0191 -1.6534 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2763 -0.6152 3.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2231 0.6357 4.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5157 -0.9179 3.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8537 -2.2514 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4110 -1.3682 -0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8713 2.6986 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4846 4.2782 -0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2810 3.4122 -1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9198 6.5907 0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5446 6.4449 1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6085 7.1620 0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9302 0.9199 -2.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 15 1 0 0 0 0 3 33 1 0 0 0 0 4 21 2 0 0 0 0 5 30 1 0 0 0 0 5 40 1 0 0 0 0 6 29 2 0 0 0 0 7 32 1 0 0 0 0 7 41 1 0 0 0 0 8 33 2 0 0 0 0 9 42 1 0 0 0 0 9 79 1 0 0 0 0 10 42 2 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 12 29 1 0 0 0 0 12 36 1 0 0 0 0 12 61 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 22 2 0 0 0 0 16 25 1 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 17 47 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 22 26 1 0 0 0 0 23 29 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 27 2 0 0 0 0 25 57 1 0 0 0 0 26 28 2 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 30 32 1 0 0 0 0 31 34 2 0 0 0 0 31 60 1 0 0 0 0 32 35 2 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 39 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 39 42 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 M END > 70035895 > 1.4 > 1 6 12 18 10 15 9 2 16 5 8 7 17 14 11 3 4 13 > 46 1 -0.18 10 -0.57 11 -0.48 12 -0.73 14 0.3 15 0.28 16 0.12 17 0.34 18 0.57 2 -0.56 21 0.57 22 -0.14 23 0.06 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 0.18 29 0.57 3 -0.43 30 0.08 31 -0.15 32 0.08 33 0.66 34 -0.15 35 -0.15 36 0.3 38 0.06 39 0.06 4 -0.57 40 0.28 41 0.28 42 0.66 5 -0.36 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.37 62 0.15 63 0.15 7 -0.36 79 0.5 8 -0.57 9 -0.65 > 15.8 > 14 1 10 acceptor 1 12 donor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 13 19 20 hydrophobe 3 9 10 42 anion 6 16 22 25 26 27 28 rings 6 24 30 31 32 34 35 rings 7 2 11 16 17 18 21 22 rings > 42 > 2 > 0 > 0 > 0 > 0 > 1 > 4 > 042CA9B700000001 > 143.9479 > 71.131 > 10032420 55 18121495756828636820 11578080 2 17606138391838079957 12422481 6 17561087981928429077 12788726 201 18193841440456680811 13165054 411 17392791419328193477 13636023 51 17388242713642413156 13642711 20 18121185849168186219 15219462 58 18267863878769125934 15968369 153 18130777989389892448 16067690 210 18126839396704344381 161222 619 18051120686343234344 20764821 26 18048070516517888641 3493558 16 17606699164427926237 469060 322 17775288218396151063 > 803.42 8.79 5.97 4.11 1.89 10.98 2.99 -6.07 -0.7 2.04 -3.65 0.08 -2.15 2.24 > 1676.289 > 454.4 > 2 5 10 $$$$