51489377 -OEChem-05032416563D 73 75 0 1 0 0 0 0 0999 V2000 6.0276 -1.7936 -1.4148 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3329 1.0445 -1.1794 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2988 0.3518 -0.0974 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9685 -0.9839 -0.5107 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1288 0.1011 -0.6436 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9026 -2.0535 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 -1.3229 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9107 1.5975 -0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3198 -1.2893 0.1196 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0589 1.2445 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3348 0.5477 1.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8582 2.5948 -1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4449 2.6207 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3867 -0.2208 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8146 -2.6633 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3363 1.0976 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7675 -0.5485 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8459 0.4778 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 -0.1874 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2431 0.2440 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2472 -0.3352 0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8911 -1.6967 0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1244 0.7967 0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2351 1.3446 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7811 -1.1157 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2369 -1.7813 -0.0048 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4794 0.7544 0.2114 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1584 -0.6138 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7817 1.7880 1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0979 -0.9780 -1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0741 0.0551 -1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9078 -2.8450 -0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -2.5296 0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8240 -1.3832 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0842 -1.8622 -0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5428 1.3172 -1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 2.1433 -0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2131 -1.3511 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7409 1.4086 1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3535 0.7272 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9517 -0.3227 1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2942 3.6004 -1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6182 2.3351 -2.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2401 3.0434 0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1534 3.2938 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4712 -0.0948 -1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1018 0.7418 0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1012 -2.6451 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0576 -3.4429 -0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6725 -3.0064 0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 2.0142 0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1006 -1.5166 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6996 -0.6289 1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9285 0.5211 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4984 1.4699 0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5582 -1.1210 -0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1530 0.2300 1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2259 -2.4821 0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0485 -1.9017 1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3806 1.3931 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2099 1.1695 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8728 2.3216 0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7812 -1.2009 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8104 -1.2589 0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1921 -1.9407 0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7339 -2.7239 0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1486 1.5189 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4794 -0.7360 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0508 -0.6457 -0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4658 2.6074 1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8446 1.8006 2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4566 -2.5533 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9150 1.9195 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 72 1 0 0 0 0 2 27 1 0 0 0 0 2 73 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 19 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 2 0 0 0 0 19 56 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 26 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 27 1 0 0 0 0 23 29 2 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 28 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 M END > 51489377 > 1 > 1 20 18 9 19 15 10 8 6 17 13 12 16 7 2 11 4 3 14 5 > 19 1 -0.68 10 -0.28 13 0.14 16 -0.15 19 -0.15 2 -0.68 21 -0.14 22 0.14 23 -0.14 26 0.28 27 0.42 29 -0.3 5 0.14 51 0.15 56 0.15 70 0.15 71 0.15 72 0.4 73 0.4 > 8 > 10 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 donor 3 20 24 25 hydrophobe 5 3 4 5 6 7 rings 5 9 14 17 18 20 hydrophobe 6 21 22 23 26 27 28 rings 6 3 5 8 10 12 13 rings > 29 > 6 > 0 > 2 > 0 > 0 > 1 > 1 > 0311AA6100000001 > 99.0122 > 50.818 > 10050765 1 18049443940127850743 10076449 9 18186240614957290661 12107183 9 18409730690652312315 12373685 5 16200428062211117261 12592606 108 18335700581386689651 13008946 267 18048038759451879668 13533116 47 18060418002470982314 13617811 41 17894356562146176734 13914758 101 17132121217038324043 14123256 10 9871751295682056473 14251764 18 18410855482367954343 14347424 109 18202841063404773960 14675019 173 17313105276636400221 14856354 85 15285644292307292907 15131766 46 15551883456102614928 15301273 46 18410575080879801769 15461852 350 17346595318739580903 15840311 113 18336264630461478725 15849732 13 18409166619527830063 16087824 20 18261671451737711733 19315958 150 18202281446461927752 19841028 212 17313660443634477242 21033648 29 17845073233774019114 21130935 74 18271522099999449107 21150785 3 13118003297023235145 21267235 1 18333450923901569309 21344244 181 11963381912769808009 21591340 7 18272647957963472671 21774942 28 16845304783303091681 21792934 111 18411409601420553784 21792961 116 17531234024994249871 23559900 14 18269547394142364824 23569917 315 18342463677568201295 24771293 8 18194951066817205240 249057 3 18260829332798172683 3178227 256 18187369831253826505 335352 9 18409166641034380319 34797466 226 14273741733499551218 350125 39 18410854373675879524 3633792 109 17917436372218127939 4073 2 18189897689610869394 4093350 32 17060062501898342407 439807 62 18334012762439863794 59755656 215 18335980874593389718 6081469 158 18059857242528798201 6691757 9 17274831289959197023 > 585.07 23.86 2.47 1.08 27.88 0.1 -0.09 -2.55 -3.96 -0.38 0.51 -0.94 0.33 0.48 > 1200.314 > 337 > 2 5 10 $$$$