60592208 -OEChem-04262406513D 52 52 0 1 0 0 0 0 0999 V2000 2.3111 2.2479 0.9681 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7149 -1.9147 -0.5787 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7136 -0.0489 -0.0769 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 0.3023 -0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5502 0.6263 -0.0137 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7729 -0.9899 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8369 1.8737 -0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7386 -2.1008 0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0390 0.8183 1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 -3.4648 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1123 1.1402 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3648 1.7282 -2.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4283 -4.5617 0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 0.6093 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3027 1.4621 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7190 1.0634 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0567 -0.2505 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7220 1.9994 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3974 -0.6285 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4006 0.3075 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0628 1.6215 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6301 -2.8086 -0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6759 0.9683 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1100 -0.2166 -0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8236 -0.9379 -1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5078 -1.2386 -1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9182 2.0598 -0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3733 2.7661 -0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7231 -2.1647 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0308 -1.8674 1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1261 0.9529 1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8012 -0.0557 2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5940 1.6943 1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1090 -3.7094 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3994 -3.4279 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2753 1.6499 -2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6677 2.6040 -2.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 0.8423 -2.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7044 -4.3618 1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1790 -5.5271 0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4223 -4.6440 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5538 -0.4469 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1141 2.5295 0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2604 -0.9493 -0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4759 3.0273 0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7874 2.4011 0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0659 -3.7868 -1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0071 -2.9422 0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0481 -2.5094 -1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6655 0.5101 0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6260 1.7780 -0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5967 1.3345 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 19 1 0 0 0 0 2 22 1 0 0 0 0 3 20 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 2 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 18 21 2 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 M END > 60592208 > 1 > 1 57 56 100 93 76 73 90 78 84 6 54 18 59 45 62 66 74 91 97 5 7 32 75 104 55 11 3 101 49 39 105 14 27 65 98 50 41 40 26 88 103 79 52 53 64 4 82 34 19 89 70 92 63 69 2 77 17 35 43 15 9 83 96 81 47 23 68 80 99 38 33 37 24 42 16 20 10 60 29 61 30 67 21 13 51 31 58 8 85 71 44 106 22 102 72 48 12 86 46 95 36 25 94 28 87 > 22 1 -0.57 11 0.62 14 -0.14 15 -0.18 16 0.03 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.08 21 -0.15 22 0.28 23 0.28 3 -0.36 4 -0.66 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 0.3 6 0.3 > 10 > 6 1 1 acceptor 1 12 hydrophobe 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 6 16 17 18 19 20 21 rings > 23 > 0 > 1 > 1 > 0 > 0 > 1 > 1 > 039C905000000001 > 70.8071 > 30.451 > 10616163 171 18342455997342976455 10759866 29 18411142415678607118 12107183 9 17693382135821261993 12236239 1 17967250923124743861 12616971 3 17749101231667205020 12788726 201 17560808671662689593 12839892 36 18266436807634649474 13533116 47 18341610370227806691 14617045 38 18341338859390541335 14863182 85 18410008819918168754 15250474 111 18341599434993729495 15537594 2 18272377502944662743 16993438 75 17898862506610361658 1813 80 17458632172700664093 20567600 347 18407757049932189842 20645477 70 18262236612559228570 21033648 29 14189288197750455305 21054139 6 18340201994590558310 21421861 104 18261946333058174338 22393880 68 18272937167237273934 23366157 5 18115874001442218250 23559900 14 18197773315311906226 239999 70 17632298999595544644 3004659 81 18337956675703148366 338550 245 18409445891276358934 34797466 226 17703519890595960324 3545911 37 18343300370638594281 5104073 3 18198627640468651905 5309563 4 17762338420143859451 59755656 215 18411980251949454797 6433294 58 18341048514932441722 > 450.74 13.31 3.93 1.14 10.67 5.89 -0.37 -4.5 -0.73 -3.72 0.27 -1.67 -0.38 -1.79 > 901.944 > 267.1 > 2 5 10 $$$$