231 -OEChem-03182422033D 54 53 0 0 0 0 0 0 0999 V2000 -0.2373 -1.0502 -1.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9493 -2.4572 -0.6650 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5206 1.3751 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6156 0.3855 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8801 2.1011 0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2396 -0.2868 -1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7567 3.0160 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3484 -1.2482 -0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0326 -3.1436 1.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1495 -3.7127 0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4883 2.8555 0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6332 3.7795 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4513 -1.7533 1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4151 -2.9025 0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3091 -1.6600 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6704 3.0713 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0380 -2.4595 -0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0009 2.2734 -0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9677 3.0068 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1024 -0.2692 -0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2078 0.8823 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9742 -1.8033 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9424 2.1176 -0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7432 0.8371 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1910 -0.3765 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3913 0.9145 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6437 2.6969 1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5267 1.3570 1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4700 -0.8338 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6497 0.4737 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0120 3.8538 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1503 -0.7248 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7797 -1.7180 -1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9652 -2.0406 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8775 -3.8394 1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2433 -3.0837 2.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 -3.9499 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4145 -4.6789 1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2392 2.0202 1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 4.1900 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2581 4.6322 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 -1.0410 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2540 -1.3595 1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 -2.6666 1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 -1.6242 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0598 -2.1640 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6155 -2.6876 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3368 2.5983 -1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7136 2.2470 -1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9470 2.8245 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3059 3.4760 0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8350 -0.2052 -1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4908 0.8166 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 -1.0925 -2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 54 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 11 2 3 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 22 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 17 2 3 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 19 2 3 0 0 0 16 48 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 2 3 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 M END > 231 > 1.4 > 1 91 71 88 50 15 92 2 14 84 90 108 74 3 72 81 10 25 65 87 58 21 83 31 80 47 55 64 26 53 51 96 30 42 107 82 39 99 22 7 46 68 73 75 44 93 100 59 105 60 6 79 17 18 23 85 110 29 16 37 36 11 49 12 34 28 8 94 66 63 33 104 57 32 69 13 101 35 95 86 56 4 109 62 78 40 67 45 98 97 19 61 103 77 27 41 102 70 89 24 106 52 48 54 9 43 5 76 20 38 > 26 1 -0.65 10 0.14 11 -0.29 12 0.28 13 0.06 14 -0.29 15 0.28 16 -0.29 17 -0.29 18 0.28 19 -0.29 2 -0.57 20 -0.29 21 -0.29 22 0.66 31 0.15 39 0.15 44 0.15 47 0.15 48 0.15 5 0.14 51 0.15 52 0.15 53 0.15 54 0.5 7 -0.29 > 14 > 6 1 1 acceptor 1 2 acceptor 1 8 hydrophobe 3 1 2 22 anion 4 9 10 13 14 hydrophobe 5 3 4 5 6 7 hydrophobe > 22 > 0 > 0 > 0 > 4 > 0 > 1 > 1 > 000000E700000001 > 3.9483 > 30.505 > 11204353 107 18264203798572831363 12038231 1 18410022009419986368 12838863 1 18336251376350607146 13122387 1 18049168774294866568 14117953 113 16754372709720410389 14931854 50 18410581673544163252 152267 14 17110720068975059634 15322534 239 18338518671751720070 19930381 70 18264492793171204864 3246872 21 17905049153617348530 4283 87 18122065304046932192 437795 70 17768839493122142702 5047190 2 18270687467963588697 5047190 48 13938771770506699363 5312544 6 18336267859896615902 6669772 16 18125993012968776217 > 441.01 10.62 6.04 1.16 10.82 1 -0.13 -0.94 4.36 -3.5 -1.86 0.29 -0.43 -1.28 > 826.899 > 272.5 > 2 5 10 $$$$