70789789 -OEChem-05082408203D 55 57 0 1 0 0 0 0 0999 V2000 3.9602 1.4003 -0.8727 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1088 -3.1677 -0.2626 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3905 1.3059 -2.2482 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8639 2.6749 -0.2000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9092 1.1421 0.0808 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9224 0.3528 0.0769 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.5067 -0.6538 -0.2418 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8381 -1.2139 -0.0073 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4048 0.3964 -0.1457 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0503 -0.8470 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6595 -1.0459 1.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5118 0.1979 1.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1425 -1.0561 2.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0218 1.6980 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4016 0.5865 -0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1973 -0.6421 -1.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3735 1.1714 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9649 -1.2857 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1411 0.5277 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0633 -0.7008 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3317 -1.3636 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7044 1.2613 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4571 -2.7367 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9783 -0.0774 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2144 1.0901 0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5080 -1.5018 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4719 0.0524 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9143 2.4347 0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5893 0.3335 -1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1418 -0.7946 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7322 -1.7320 -0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0905 -0.2500 2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0732 -1.9921 2.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4293 0.0935 1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8067 1.0829 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7356 -1.9421 1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8778 -1.1392 3.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8508 1.8559 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6117 2.5632 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1044 1.6977 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9886 -1.1095 -1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5068 2.1254 0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 -2.2331 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6433 1.0008 0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2928 1.8202 1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5098 1.8662 -0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1528 -0.6788 1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3772 -0.6353 -0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7007 -3.5034 -0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4142 0.4958 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6320 0.5417 -0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4390 -2.0337 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7587 3.0411 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5397 2.9950 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9914 2.2906 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 23 1 0 0 0 0 2 26 1 0 0 0 0 5 27 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 21 1 0 0 0 0 7 26 2 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 52 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 19 2 0 0 0 0 17 42 1 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 49 1 0 0 0 0 24 27 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 28 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 70789789 > 1.2 > 1 60 42 32 58 63 59 46 49 56 64 43 41 75 38 31 55 28 25 51 53 77 10 62 72 74 26 20 61 22 23 68 73 5 12 70 52 13 66 76 29 71 37 50 69 3 21 18 39 24 6 44 4 65 2 36 35 34 9 54 15 67 7 47 40 19 16 30 8 33 57 27 14 48 45 17 11 > 27 1 1.45 12 0.36 15 -0.01 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 0.05 21 0.17 23 -0.11 24 0.06 26 0.44 27 0.57 3 -0.65 4 -0.65 41 0.15 42 0.15 43 0.15 44 0.15 49 0.15 5 -0.57 52 0.37 6 -0.85 7 -0.57 8 -0.49 9 0.36 > 9.2 > 8 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 2 7 21 23 26 rings 6 15 16 17 18 19 20 rings 6 6 9 10 11 12 13 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 04382A9D00000001 > 41.8743 > 40.614 > 10 15 18261115175624514257 10533779 47 16588592990298456417 10554248 39 18334286600057576119 11408170 132 11455893521446773979 11719270 70 18131634482576772214 11796584 16 18339646762910041886 12107183 9 18335414669022817242 12236239 1 18334853974507422918 12778500 126 18261109690935505008 12838862 33 18270952467841546313 13073987 5 18119526789269808514 13533116 47 17967245434614916808 13673619 4 12324243871595504159 14251764 18 18261390083042666263 14347424 109 18411692210938218824 14394314 77 18262514913766402664 14767858 380 10375870783599130787 15183329 4 18411420643533168525 15238133 3 18341613749813258534 15419008 145 18188484667035537265 15461852 350 17274819220203738447 1577012 14 18334859463100899335 16992752 21 8286200570207548979 1818759 1 10737293433690538449 18335252 98 12251899292042534720 19302320 297 18335147505447440229 20105231 36 13767926801834149225 20554085 129 17703784808394441707 21033648 29 17488726987501305706 21150785 3 11815895656718484627 21267235 1 7925909271470476303 21362857 166 8502384368727857864 21591340 7 18410851076058731719 21774942 28 17274553018542351273 21792934 111 17988078886043054398 23081809 10 18189053264401032615 23389318 12 10519980470301818003 23522609 53 17896057579121510204 23559900 14 18130522868058333934 24893992 56 18272367603888772251 2838139 119 18411411826693531253 3009799 131 16487258781013396139 312425 54 18040991903740009690 4072396 5 18201718470717824486 4073 2 17751642293860653570 445580 126 18341612582378518305 4461854 278 12613045972662234481 5104073 3 18190176965347877602 5385378 56 18338518539204534247 57634706 306 15554147260101744242 6058803 2 17827365693588008255 7226269 152 18202282519792321147 > 551.37 26.53 2.61 1.39 44.55 0.79 0.2 -16.59 10.71 2.69 -0.2 -2.87 0.09 -2.51 > 1122.904 > 321 > 2 5 10 $$$$