69924254 -OEChem-04182405573D 62 66 0 0 0 0 0 0 0999 V2000 -7.3401 -4.3320 -1.1893 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4713 -3.8198 -0.6193 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6709 1.1753 -1.2613 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6128 -3.0602 0.0777 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9677 -1.3225 -1.7408 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1908 -2.9438 -0.1632 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1688 2.8158 0.1779 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5894 4.3491 -1.0179 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5123 -0.2418 0.6070 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6395 -0.6361 -0.9766 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3707 -2.5704 0.4628 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9574 3.7103 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2372 3.0425 0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1458 4.1933 -1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4507 3.9478 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3995 5.0558 -1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2637 3.2545 1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2141 1.5977 -0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3926 0.7322 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8661 4.5563 0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7736 3.4016 2.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5483 0.7412 -1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7301 -0.8660 0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 -0.2643 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5049 -0.5652 1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3143 -1.9026 1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6278 -1.3957 1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5879 -2.2929 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1847 -1.6432 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0008 -1.0947 1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5754 -2.1726 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5157 -2.0478 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9512 -2.3951 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0049 -1.5670 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2558 -2.1090 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1104 -3.3309 -0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7993 4.6014 0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4321 2.0920 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 2.8020 1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2710 4.7739 -1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2278 3.3599 -2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3583 3.4180 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3749 4.8375 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2780 5.9944 -0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5447 5.3299 -2.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0697 2.5191 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7270 3.5142 -1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7573 4.8163 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1721 4.4558 -0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1816 5.4071 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 3.5950 3.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2797 2.4901 2.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0705 4.2297 2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7578 1.3995 -1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1185 0.3765 1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9747 -1.0882 2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8162 -2.3896 2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0879 -3.0969 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4862 -0.2181 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9046 -0.6141 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8657 -1.6033 -2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2108 -1.6219 0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 33 1 0 0 0 0 2 36 1 0 0 0 0 3 18 2 0 0 0 0 4 11 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 5 61 1 0 0 0 0 6 32 2 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 47 1 0 0 0 0 9 19 1 0 0 0 0 9 23 1 0 0 0 0 9 25 1 0 0 0 0 10 24 1 0 0 0 0 10 29 2 0 0 0 0 11 27 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 19 22 2 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 28 2 0 0 0 0 26 57 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 32 1 0 0 0 0 30 31 2 0 0 0 0 30 59 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 M END > 69924254 > 1 > 1 11 30 45 34 14 29 44 21 25 4 39 6 40 27 36 42 47 35 5 28 13 41 8 3 19 22 33 46 15 43 18 23 31 2 10 24 9 17 7 26 37 38 12 32 16 20 > 40 1 -0.12 10 -0.57 11 -0.41 12 0.3 15 0.27 16 0.27 17 0.3 18 0.71 19 -0.24 2 -0.08 22 -0.15 23 -0.15 24 0.26 25 0.44 26 -0.15 27 0.11 28 -0.15 29 0.4 3 -0.57 30 -0.15 31 0.14 32 0.63 33 0.04 34 -0.15 35 -0.15 36 0.16 4 -0.02 47 0.36 5 -0.65 54 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.5 62 0.15 7 -0.66 8 -0.9 9 0.05 > 9.2 > 15 1 10 acceptor 1 11 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 1 8 donor 1 9 cation 3 17 20 21 hydrophobe 3 5 6 32 anion 5 2 33 34 35 36 rings 5 4 11 27 30 31 rings 5 9 19 22 23 24 rings 6 10 23 24 26 28 29 rings 6 8 12 13 14 15 16 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 042AF59E00000001 > 63.3015 > 76.308 > 10675989 125 17901116526921989100 11115154 58 18410299124709739579 11135609 149 18125980892844990791 11297750 10 18342170098534211368 11386260 185 18120358012256768743 11578080 2 18272082782710967648 11991303 11 17973445395140671982 12156800 1 18118375420243896489 12160290 23 17832747545117646144 12166972 35 18130228276067040571 12440605 4 17972325005577306459 12597179 24 17910957937753344302 12645989 146 18341053029555227263 12788726 201 18260830354594617154 13540713 5 17678734536954190058 13590594 115 18335427893612055299 13692115 27 18342455950045588914 14068700 675 18059864999034259899 14294032 229 18194970647810218665 14556957 393 18115330933103251726 14681490 219 18335420205077626890 15276724 80 18410302419249861556 15400415 2 17472409950766066548 15927050 60 17903358108718339362 15968369 26 17468475262500520371 16988056 13 17974003148637540525 18365409 1 18118967992861213965 19319366 153 17258755042127305141 21860390 5 17834958951212344565 22223350 30 18122885561169365936 23559900 14 18120372322671275003 244849 19 17702077237198535410 24771750 20 17034737755323004093 255183 451 18269555112620978607 3103668 31 18334571296971570453 3383291 50 17186715018616468962 4066623 53 18336545039811475213 513532 50 17840598320212203733 5171179 24 18341893017462142408 > 698.2 14.53 8.08 1.47 3.14 10.38 -0.2 -26.41 5.49 5.9 1.46 -0.6 0.81 0.66 > 1499.972 > 390.6 > 2 5 10 $$$$