70035511 -OEChem-04262410353D 66 68 0 1 0 0 0 0 0999 V2000 0.1546 -1.2719 -4.8791 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2828 -0.0717 0.5906 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7877 1.6253 0.7593 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4724 2.9094 1.8166 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4065 -1.8443 1.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1510 1.3536 1.3310 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5294 -4.5951 1.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1221 0.4450 -0.4846 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 -0.0316 -0.7787 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3866 2.3499 -0.1651 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8383 3.1051 0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5579 3.4592 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5924 1.9476 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2193 1.4449 -1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4871 2.7170 2.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7377 4.3573 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9747 -0.4909 0.1977 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5743 1.2997 0.4007 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5639 0.0739 -1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4242 2.2454 0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8812 -2.0024 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8236 1.5993 1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3047 1.9216 -2.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 -0.7440 -2.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4228 1.0850 -3.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0271 -0.2422 -3.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3076 -2.6060 0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0026 -2.7854 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0656 1.0592 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3751 -3.9925 0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5328 0.6098 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9352 -4.1719 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7463 -4.7755 0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 0.3823 1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5605 -1.3823 2.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4462 -4.9826 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 4.2706 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8087 3.9092 -1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8487 2.2253 -0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9816 1.0413 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2956 -0.0678 0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9080 3.5040 2.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3940 2.5676 2.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9215 1.7819 2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2147 5.2039 1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6496 4.1804 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0399 4.6596 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8146 1.4711 -0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9639 2.6818 1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7415 1.1487 2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5742 2.9585 -2.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7406 -1.7928 -2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8076 1.4909 -4.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9366 -2.3403 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8074 -4.7820 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7012 -5.8562 0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3639 1.2890 1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3472 -0.4272 0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4593 0.0935 2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9804 1.0145 0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2736 -0.5539 2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9650 -2.1872 2.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6149 -1.0321 2.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3174 -5.4397 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7777 -4.1099 -0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9868 -5.7176 -0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 13 1 0 0 0 0 3 31 1 0 0 0 0 4 20 2 0 0 0 0 5 27 1 0 0 0 0 5 35 1 0 0 0 0 6 29 1 0 0 0 0 6 60 1 0 0 0 0 7 30 1 0 0 0 0 7 36 1 0 0 0 0 8 29 2 0 0 0 0 9 31 2 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 19 2 0 0 0 0 14 23 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 18 48 1 0 0 0 0 19 24 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 26 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 27 30 1 0 0 0 0 28 32 2 0 0 0 0 28 54 1 0 0 0 0 30 33 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 M END > 70035511 > 1.2 > 1 10 11 9 7 4 8 6 3 2 5 > 40 1 -0.18 10 -0.48 12 0.3 13 0.28 14 0.12 17 0.57 18 0.34 19 -0.14 2 -0.56 20 0.57 21 -0.14 22 0.06 23 -0.15 24 -0.15 25 -0.15 26 0.18 27 0.08 28 -0.15 29 0.66 3 -0.43 30 0.08 31 0.66 32 -0.15 33 -0.15 34 0.06 35 0.28 36 0.28 4 -0.57 5 -0.36 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.65 60 0.5 7 -0.36 8 -0.57 9 -0.57 > 10.8 > 12 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 11 15 16 hydrophobe 3 6 8 29 anion 6 14 19 23 24 25 26 rings 6 21 27 28 30 32 33 rings 7 2 10 14 17 18 19 20 rings > 36 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 042CA83700000001 > 135.0336 > 60.976 > 10305334 12 18343301474624420498 10369192 42 17474392370684952454 1100329 8 18339360867594189561 11513181 2 18272650113220378663 11578080 2 15114858361496779635 11582403 64 17844806082776951789 12156800 1 18050036503390473334 12788726 201 17109606813741982713 13583140 156 15674913580138561535 14866123 147 18338514260942088034 17974551 9 17985543588001360776 19930381 70 18121216472305969802 23419403 2 15311772359777819540 35225 105 18118712962182228116 469060 322 16806430569933127002 484985 159 17686873400615360064 57527306 92 17489299746564465160 57527452 28 17823436940988753274 9896288 288 17767683863647063672 > 690.8 7.19 6.64 3.27 2.47 6.98 5.83 -4.17 -3.94 -2.78 -3.88 0.24 0.14 -0.61 > 1452.659 > 389.2 > 2 5 10 $$$$