60189706 -OEChem-04232420153D 74 78 0 1 0 0 0 0 0999 V2000 3.3320 -3.1273 0.5737 S 0 0 2 0 0 0 0 0 0 0 0 0 3.5797 -3.6647 1.9519 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 -0.1624 -2.7501 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6325 0.6271 -1.4834 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2123 -0.9954 2.5188 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8195 -2.4712 0.3582 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.9914 0.2745 0.4486 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8333 -0.6055 0.3002 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5964 -1.0227 0.1013 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1340 -0.8149 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6420 -2.9907 1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4173 -1.9545 0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0369 -0.6873 -1.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0023 -4.5280 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6752 0.2765 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7516 -2.0051 1.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5379 -0.4864 -1.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4924 -0.8625 1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1983 1.5309 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4238 -5.6865 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3215 -4.9467 -1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0002 -4.0778 -1.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9229 -0.8236 1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7855 2.2468 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2462 3.4602 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7216 2.0286 -1.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2854 4.2172 0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3043 3.5533 1.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3282 4.6611 1.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4981 -0.4729 -1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2660 -0.5679 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5890 5.9714 1.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4503 5.5491 0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7229 3.9578 -1.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2612 3.2420 -2.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2268 0.7216 -1.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9114 0.6363 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1484 -0.4311 0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8608 -3.1015 2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2594 -3.9302 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5937 0.2500 -1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6683 -1.4012 -2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1875 -2.8891 1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8595 0.3385 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1168 -1.3725 -1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1376 -6.5132 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5495 -5.4423 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1725 -6.0884 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1732 -5.7976 -1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7557 -4.1291 -1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0668 -5.2431 -0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8844 -4.9057 -2.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4001 -3.2647 -2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9719 -3.8758 -1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 1.8621 1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4861 1.4827 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7766 2.6890 0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8495 3.2350 2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1547 4.5633 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7627 4.6106 2.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8567 -1.3949 -1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4290 -0.4118 -1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4506 -0.5510 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6884 -1.4959 0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2328 6.7017 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2146 6.4047 2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8349 -0.0133 -2.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8251 6.2628 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0695 4.8941 -1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6663 3.6275 -3.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0752 0.7439 -2.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8505 1.6661 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5522 1.5770 0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9978 0.6008 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 3 17 1 0 0 0 0 3 67 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 23 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 15 1 0 0 0 0 7 18 2 0 0 0 0 8 23 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 19 26 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 27 1 0 0 0 0 25 34 2 0 0 0 0 26 35 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 33 2 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 32 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 36 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 37 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 68 1 0 0 0 0 34 35 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 M END > 60189706 > 1.2 > 1 15 17 20 24 21 9 6 10 2 5 13 14 12 16 25 4 18 11 8 19 23 22 3 7 > 38 1 0.37 10 -0.14 11 0.41 12 -0.14 14 0.19 15 0.31 16 -0.15 17 0.28 18 0.4 2 -0.5 23 0.54 24 -0.15 25 0.03 26 -0.15 27 -0.17 28 0.14 3 -0.68 30 0.3 31 0.3 32 0.14 33 -0.29 34 -0.15 35 -0.15 36 0.28 37 0.28 4 -0.56 43 0.15 5 -0.57 55 0.15 56 0.15 6 -0.6 67 0.4 68 0.15 69 0.15 7 -0.62 70 0.15 8 -0.66 9 0.41 > 10.4 > 11 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 4 14 20 21 22 hydrophobe 5 27 28 29 32 33 rings 5 6 9 10 11 12 rings 6 19 24 25 26 34 35 rings 6 4 8 30 31 36 37 rings 6 7 10 12 15 16 18 rings > 37 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 03966C0A00000001 > 122.9625 > 55.904 > 10305334 12 17761193816080639600 11093857 51 18042425671213278916 11115154 58 18048870798465378485 11331351 85 17841438029732383929 11505856 67 17329453652793852292 12160290 23 17107648059240630035 12422481 6 17827062206709219888 12788726 201 17538558808519099619 12988421 55 17980776148939192553 15324884 4 17903101128419717706 15420108 30 17977651332307506304 15439362 3 18410565224241405497 15968369 26 17968917752455996069 19246450 95 18048296032661852744 21033648 29 17836633502979820193 21133410 230 18335692794626988544 23536364 44 17682109985932065095 238918 7 18043795684266540045 23929065 36 17471833828411348762 24771750 20 17899158257936070389 255183 313 17114683250427453675 3534868 343 18048612421258829214 376196 1 18190738837243402331 4017518 198 18124310773600958756 504843 32 17691960883634533236 508180 173 17899695666479286745 5171179 24 18337382730728953489 5385378 56 18337394958706431201 6058803 2 16963522950192390570 6371380 46 18196380445003215340 70251023 43 18047759200035149483 9981440 41 17904484352696514691 > 726.87 11.2 9.42 2.03 23.43 1.63 0.45 1.58 0 -20.61 -1.41 -0.23 0.27 3.77 > 1552.098 > 407.7 > 2 5 10 $$$$