70034417 -OEChem-05052414193D 73 75 0 1 0 0 0 0 0999 V2000 3.5847 0.8464 -4.2041 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0295 0.2305 0.6812 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3184 -2.8944 1.7736 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0851 2.6109 -0.1758 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6288 0.5725 -0.8847 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8315 5.1629 0.3723 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0164 -1.8463 -0.3759 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0608 -1.4825 -1.4718 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2171 -2.6110 0.0472 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2678 -0.0411 0.6443 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9466 -4.0169 1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7749 -3.9500 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6538 -0.9907 0.3337 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8261 -1.7586 -0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3920 0.2656 0.5408 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8644 -0.3507 -0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0986 -2.2404 0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4275 -3.5689 2.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0897 -3.0781 0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4825 -5.4538 1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0643 -0.9418 0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8746 1.6800 0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -2.3277 -2.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3953 0.4377 -1.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9877 -0.0519 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9492 -1.5265 -3.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9309 -0.1452 -2.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 2.7855 0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0968 1.8633 1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3531 0.7260 0.0774 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5682 4.0743 0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5546 3.1521 1.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7903 4.2577 1.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6816 0.0086 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3490 2.1389 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2185 3.1830 -1.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8687 -1.1635 -0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3726 6.4440 0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9674 -4.5953 0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -4.4229 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 -1.0522 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7996 -0.3419 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5812 -4.1802 2.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2136 -3.6819 3.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1369 -2.5143 2.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4295 -3.2961 -0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 -3.2095 1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8152 -2.0218 0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2959 -5.5192 2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8692 -5.8065 0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6928 -6.1446 1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5142 -1.9426 0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0437 -0.5673 1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3989 -3.3926 -2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4235 1.5200 -1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3657 -1.9967 -3.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7045 1.0116 1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4400 -0.5442 1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1744 0.8218 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5068 3.2937 2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2090 5.2276 1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5140 0.6960 0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7510 -0.3492 1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4981 2.1208 1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1448 2.7456 0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3944 2.6406 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7865 2.4844 -2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7477 3.3621 -1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7838 4.1170 -1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6572 7.1925 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3137 6.6270 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4678 6.5855 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1172 -2.6109 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 17 2 0 0 0 0 4 28 1 0 0 0 0 4 36 1 0 0 0 0 5 25 2 0 0 0 0 6 31 1 0 0 0 0 6 38 1 0 0 0 0 7 37 1 0 0 0 0 7 73 1 0 0 0 0 8 37 2 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 25 1 0 0 0 0 10 30 1 0 0 0 0 10 58 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 13 41 1 0 0 0 0 14 16 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 15 42 1 0 0 0 0 16 24 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 25 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 26 2 0 0 0 0 23 54 1 0 0 0 0 24 27 2 0 0 0 0 24 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 29 57 1 0 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 30 59 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 37 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 M END > 70034417 > 1.2 > 8 13 12 10 36 31 24 5 17 4 35 30 22 25 34 33 7 20 37 2 14 28 9 23 6 18 19 27 16 32 21 3 29 1 26 11 15 > 41 1 -0.18 10 -0.73 12 0.3 13 0.34 14 0.12 15 0.57 16 -0.14 17 0.57 2 -0.56 21 0.06 22 -0.14 23 -0.15 24 -0.15 25 0.57 26 -0.15 27 0.18 28 0.08 29 -0.15 3 -0.57 30 0.3 31 0.08 32 -0.15 33 -0.15 34 0.06 36 0.28 37 0.66 38 0.28 4 -0.36 5 -0.57 54 0.15 55 0.15 56 0.15 57 0.15 58 0.37 6 -0.36 60 0.15 61 0.15 7 -0.65 73 0.5 8 -0.57 9 -0.48 > 11.8 > 13 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 37 anion 4 11 18 19 20 hydrophobe 6 14 16 23 24 26 27 rings 6 22 28 29 31 32 33 rings 7 2 9 13 14 15 16 17 rings > 38 > 2 > 1 > 0 > 0 > 0 > 1 > 4 > 042CA3F100000008 > 137.1189 > 66.068 > 10169797 241 18340501040316023899 10675989 125 18191331345821274012 11093857 51 17823434857782104511 11331351 85 17761209912711554043 11763715 3 17979361863247674226 12166972 35 17751929012228379266 12293681 160 18049200814872065084 12788726 201 17762077448748993842 14068700 675 17901388892315327466 14150023 79 18339077223790518640 15775530 1 17621629501498540318 15968369 26 17968376874423559923 20775438 99 17987513887369453119 2132832 1 17755313270780342270 22149856 69 15533360585174842440 376196 1 17628911524144264824 44280117 145 17260476868969215950 513532 50 18272655644683743454 9896288 288 16897924463092133664 > 732.84 11.61 7.85 2.75 36.38 6.96 3.01 -7.98 2.3 -9.64 -5.23 -4.75 -0.53 -1.04 > 1534.909 > 414.6 > 2 5 10 $$$$