12311292 -OEChem-04242419333D 52 51 0 0 0 0 0 0 0999 V2000 6.3062 -0.9843 -1.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1540 0.4557 0.5190 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1209 1.9778 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3486 2.1167 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.0533 -0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1563 3.0228 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3802 0.9415 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6112 3.2118 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2012 -0.0017 -0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3614 -2.1303 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0119 -2.6102 0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3730 1.9211 0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5083 -2.5390 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1633 -2.2895 1.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9115 1.4534 -0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6677 0.1603 -0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4699 -1.9937 -1.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6415 -0.1155 -0.4317 C 2 0 0 0 0 0 0 0 0 0 0 0 -3.9665 -0.8246 -1.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4956 -2.8255 0.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5856 2.9715 0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1684 1.5946 1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3982 2.5148 -0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7948 1.1153 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 0.0595 -0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8922 1.4386 -1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 4.0077 1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1353 2.6045 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4086 0.5851 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 1.9367 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6263 3.7407 -0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1206 3.8621 1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1898 0.3607 -1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7589 -1.0037 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3448 -1.0417 1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5349 -2.5668 2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0524 -3.6950 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8178 -2.1522 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4821 1.3513 1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5301 -3.6347 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4597 -2.2811 0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 -2.7074 2.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 -1.2025 1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8054 2.0292 -1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6542 0.3694 -1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8618 -0.2360 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9707 -2.6242 -1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8603 -0.5688 -2.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4754 -3.9179 0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 -2.5390 1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 -2.4279 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2434 -1.0887 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 52 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 18 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 2 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 20 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 2 0 0 0 0 17 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 M ISO 1 18 14 M END > 12311292 > 1.4 > 1 18 27 96 71 47 5 14 39 32 66 29 82 20 10 31 95 57 33 94 93 98 30 11 34 17 26 40 88 78 8 28 91 15 3 58 42 69 9 24 23 87 25 37 19 22 86 49 4 84 63 79 16 62 43 36 59 38 85 99 67 89 44 76 50 90 2 68 46 64 83 75 55 56 45 53 21 12 35 6 72 92 48 70 13 61 60 77 81 51 97 41 65 73 7 74 54 80 52 > 16 1 -0.65 12 -0.29 13 0.14 15 -0.29 16 0.28 17 -0.29 18 0.66 19 -0.29 2 -0.57 39 0.15 44 0.15 47 0.15 48 0.15 52 0.5 8 0.14 9 0.06 > 14 > 5 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 3 1 2 18 anion 5 10 11 13 14 17 hydrophobe > 20 > 0 > 0 > 2 > 0 > 1 > 1 > 1 > 00BBDAFC00000001 > 1.3423 > 25.429 > 11458722 379 18409163329255833573 12403259 226 17758399964881239339 12712778 12 18263633112807082626 12788726 201 18199743661871825753 13941206 138 17821728329736658474 13947920 75 18334007294777418472 14251740 79 18408041818610505573 14461889 52 18130777976831785008 14931854 50 18336813226792037191 15322534 239 18408605846616815282 15629462 23 16843337688223163296 17627616 140 18116991083375111602 20765182 40 18410000053488952202 20775438 99 16688474060573736303 221357 26 18265611168517202623 23428019 142 17967530207283005890 23466295 7 18117006679065481931 23559900 14 18271796964694658176 5282940 2 18117271459124725715 9862886 166 18411135866207064212 > 399.85 12.26 4.32 1.34 19.96 0.09 -0.13 -1.12 -5.3 -3.92 1.82 -0.49 -0.58 -0.48 > 739.973 > 250.4 > 2 5 10 $$$$