57694166 -OEChem-05082415123D 53 52 0 0 0 0 0 0 0999 V2000 -6.5364 0.0358 -0.5094 O 0 3 0 0 0 0 0 0 0 0 0 0 -5.8517 0.9086 1.5295 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 -2.1981 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1183 -2.1907 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 -0.8461 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7722 -3.5346 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5054 -0.8456 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2618 -3.5975 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1921 0.4796 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8129 3.4162 0.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7661 2.5784 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0752 -2.5260 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2718 3.1100 0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 2.6519 -1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 -1.6240 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6227 -0.5575 0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6191 0.4696 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7140 1.7335 0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1778 0.8142 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1599 1.7221 -2.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8789 -2.9868 -0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 -2.4333 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2483 -1.9759 -1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6063 -1.3818 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 -0.0510 0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9207 -0.6282 -1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 -4.3384 -0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6471 -3.7395 1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0213 -1.6572 -0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6099 -1.0609 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6571 -4.5732 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 -3.5447 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6755 1.3078 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1664 0.6651 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6647 3.2866 1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6236 4.4760 0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2307 2.9076 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8581 1.5320 0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0541 -2.5020 1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9085 3.8255 0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4544 3.2947 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6735 3.6809 -1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8486 2.3642 -1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8422 -1.6567 -1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6732 -0.6842 0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5844 -0.6688 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 1.4901 1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2528 1.0627 -1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0593 0.6792 -1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1781 1.9536 -1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1214 1.8250 -3.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4295 0.0762 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7991 0.8731 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 1 52 1 0 0 0 0 2 17 1 0 0 0 0 2 53 1 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 17 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 18 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 18 19 2 0 0 0 0 18 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 CHG 1 1 1 M END > 57694166 > 1.4 > 1 90 36 9 28 54 72 40 51 95 93 15 20 60 22 34 23 78 41 7 67 17 11 25 81 87 8 14 77 12 13 43 30 46 56 50 53 89 52 83 71 37 2 6 42 3 63 96 16 58 49 33 92 44 75 18 91 24 64 5 85 74 70 55 88 31 48 69 47 86 79 4 45 27 10 19 80 39 61 76 82 84 38 57 59 62 73 65 94 29 35 66 26 68 32 21 > 17 1 -0.45 12 -0.29 13 0.14 15 -0.29 16 0.28 17 1.04 18 -0.29 19 -0.29 2 -0.65 39 0.15 44 0.15 47 0.15 48 0.15 52 0.5 53 0.5 8 0.14 9 0.06 > 14 > 5 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 3 1 2 17 anion 5 10 11 13 14 18 hydrophobe > 20 > 0 > 0 > 2 > 0 > 0 > 1 > 2 > 037057D600000001 > 1.2421 > 25.418 > 10708813 3 18200042733028822544 11273773 38 18263368160775918156 12633257 1 18338218475645568808 12717326 135 15721619219922315917 13075007 39 17822875163614171385 13402501 40 18335135367589565710 13422730 153 18269815649884900775 13533116 47 18343581867290750873 14251764 75 18195253432082184208 14784336 7 17916575587921135121 15003188 3 18342471330639655998 15322687 12 18341610460047690858 16760501 71 18411425025028025827 18785283 64 18042703839165137735 20621476 13 18411418440621341818 21585483 110 18336537244741173557 23558518 356 17901102241560068971 3014063 31 18339078173278919204 6443956 14 18410859880103638304 > 399.85 11.9 5.16 1.16 20.58 0.89 -0.41 -2.31 3.17 -5.95 0.02 0.3 -0.92 0.32 > 739.737 > 250.7 > 2 5 10 $$$$