3503 -OEChem-04242413553D 68 71 0 0 0 0 0 0 0999 V2000 0.9035 -1.5663 1.1639 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9035 1.5663 1.1640 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0581 0.0530 0.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0581 -0.0531 0.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9342 -1.7876 2.0268 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9342 1.7876 2.0268 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1100 -3.4313 1.8324 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1099 3.4312 1.8324 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 0.0940 -0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -0.0941 -0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5046 0.4635 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5046 -0.4636 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9203 -0.4888 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9203 0.4888 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8983 0.6362 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8984 -0.6362 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2951 1.0306 -1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2951 -1.0306 -1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5648 1.6313 -1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5647 -1.6312 -1.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5266 -0.6614 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5267 0.6614 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6779 1.2152 -1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6780 -1.2151 -1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7470 -1.2404 1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7470 1.2404 1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7044 -0.1192 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7045 0.1192 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1298 -1.0558 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1298 1.0557 1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4652 1.8600 -2.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4652 -1.8599 -2.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5267 0.9600 -2.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2972 2.7299 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5267 -0.9599 -2.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2972 -2.7300 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2443 -2.2490 2.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2442 2.2489 2.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8685 2.1764 -2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8685 -2.1763 -2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0504 1.9604 -2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0504 -1.9604 -2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4275 0.5509 -1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8640 1.6905 -3.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0262 0.1481 -2.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6306 3.1919 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6295 3.5205 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1882 2.3775 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8639 -1.6904 -3.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4276 -0.5510 -1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0263 -0.1480 -2.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6307 -3.1919 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1883 -2.3775 -0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6295 -3.5206 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2425 2.4792 -1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0783 2.5450 -2.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0822 1.2310 -2.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2423 -2.4794 -1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0784 -2.5448 -2.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0825 -1.2309 -2.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 -1.5760 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0591 1.5761 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9939 -1.8797 3.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9967 1.8801 3.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4464 -0.5554 0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4889 0.7625 0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4247 -2.4184 2.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7520 1.2945 2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 61 1 0 0 0 0 2 22 1 0 0 0 0 2 62 1 0 0 0 0 3 27 1 0 0 0 0 3 65 1 0 0 0 0 4 28 1 0 0 0 0 4 66 1 0 0 0 0 5 29 1 0 0 0 0 5 67 1 0 0 0 0 6 30 1 0 0 0 0 6 68 1 0 0 0 0 7 37 2 0 0 0 0 8 38 2 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 21 2 0 0 0 0 10 18 1 0 0 0 0 10 22 2 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 13 21 1 0 0 0 0 13 25 1 0 0 0 0 14 22 1 0 0 0 0 14 26 1 0 0 0 0 15 19 1 0 0 0 0 15 27 2 0 0 0 0 16 20 1 0 0 0 0 16 28 2 0 0 0 0 17 23 2 0 0 0 0 17 31 1 0 0 0 0 18 24 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 39 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 29 2 0 0 0 0 25 37 1 0 0 0 0 26 30 2 0 0 0 0 26 38 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 43 1 0 0 0 0 33 44 1 0 0 0 0 33 45 1 0 0 0 0 34 46 1 0 0 0 0 34 47 1 0 0 0 0 34 48 1 0 0 0 0 35 49 1 0 0 0 0 35 50 1 0 0 0 0 35 51 1 0 0 0 0 36 52 1 0 0 0 0 36 53 1 0 0 0 0 36 54 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 M END > 3503 > 0.8 > 1 2 > 38 1 -0.53 15 -0.14 16 -0.14 17 -0.14 18 -0.14 19 0.14 2 -0.53 20 0.14 21 0.08 22 0.08 23 -0.15 24 -0.15 25 0.09 26 0.09 27 0.08 28 0.08 29 0.08 3 -0.53 30 0.08 31 0.14 32 0.14 37 0.42 38 0.42 4 -0.53 41 0.15 42 0.15 5 -0.53 6 -0.53 61 0.45 62 0.45 63 0.06 64 0.06 65 0.45 66 0.45 67 0.45 68 0.45 7 -0.57 8 -0.57 > 5 > 14 1 1 donor 1 2 donor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 1 7 acceptor 1 8 acceptor 3 19 33 34 hydrophobe 3 20 35 36 hydrophobe 6 10 12 14 18 22 24 rings 6 11 13 15 25 27 29 rings 6 12 14 16 26 28 30 rings 6 9 11 13 17 21 23 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 996 > 00000DAF00000001 > 171.4743 > 71.113 > 10010297 198 18118409440743079162 10670039 82 17846504724608951069 10673678 19 14924812123828001454 10674148 151 18342471331552175220 11007060 377 17894908577023502851 11059845 2 17266652864002986122 11135609 187 17823130306246707836 12106331 60 18130792291467224127 12166972 35 18335416932871781989 12236239 1 18410574006626287964 12403259 415 15769776857537819063 12422481 6 18122626046049124452 12596602 18 18410856589704560667 12788726 201 18273215326425775115 13782708 43 15769775766558175807 13911987 19 17313678152105787548 14068700 675 18200867478751288629 14294032 229 17916881106214881401 14840074 17 18187368744268301044 14856354 85 17988644164111460935 15183329 4 18410574006626301429 15328684 2 18341047423999738801 15328829 1 18410575119022824373 15419008 47 15913331294620238960 15685185 35 17901396902920127276 1577012 14 18411986861930542677 16067689 68 18053084152529602666 17980427 23 18412272744103121917 18608769 82 16988845007710727103 18681886 176 17775007937673503604 19319366 153 18334007303283366074 19377110 9 18410855434358358530 20511986 3 18410567396835669156 21033648 29 15841259385593605834 21133410 230 14665840356927747883 21623969 137 17022906748478678026 21792961 116 16081364113024770554 2303208 19 15698002941720952077 23081809 10 18410573989446418432 23522609 53 18338537281866957017 23559900 14 17313384586559001373 23569914 152 15943673254793682655 23569943 247 18045494211057731754 249057 25 18410289182097397480 3178227 256 17458344127367820314 34797466 226 16988285395453439372 3633792 109 18041547080156007615 4015057 19 17313390071448658981 44880568 143 15502367929419909479 49967989 163 18199478842594121447 5265222 85 17131555071661006892 57527295 17 16153966003914955503 58083652 198 17894903036368121540 86090 222 16371869330656496002 9849439 229 17197994985999922273 9962374 69 17894900829483107490 > 735.07 18.61 2.75 2.39 0 0 0.15 0 0.94 0 -1.22 0 0 -6 > 1646.486 > 392.2 > 2 5 10 $$$$