68946914 -OEChem-04262419113D 43 43 0 1 0 0 0 0 0999 V2000 -1.5918 -0.9606 0.3735 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1136 -2.7888 0.2471 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9644 -2.4983 -1.3958 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4456 1.2579 1.6315 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3804 1.7084 -1.4428 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6165 3.6934 0.0134 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0145 0.7221 1.2489 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 -0.0276 -0.6256 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8257 -0.7575 0.0685 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5647 -0.1907 -0.2603 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9063 -2.2461 -0.2853 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2799 -3.0098 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6169 -2.3359 -0.0204 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7271 1.2447 0.2347 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1254 1.8129 -0.0374 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7397 -2.9951 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2921 3.2824 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8769 0.6549 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8221 1.3248 -0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9217 2.1089 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0117 -0.6893 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7257 -0.2169 -1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9327 -2.3768 -1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2627 -4.0425 -0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1425 -3.0650 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 1.8884 -0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8405 -0.0212 -1.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8935 1.2276 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6993 -2.5012 0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5591 -2.9181 1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8557 -4.0507 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1401 -3.7314 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9270 -2.4031 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5991 3.9132 -0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1328 3.4361 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5176 1.3306 1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2763 2.0515 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 0.5512 -1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2399 1.9975 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6934 4.6301 0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5790 2.5780 -0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5305 1.4559 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5025 2.8966 0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 32 1 0 0 0 0 3 13 1 0 0 0 0 3 33 1 0 0 0 0 4 14 1 0 0 0 0 4 36 1 0 0 0 0 5 15 1 0 0 0 0 5 37 1 0 0 0 0 6 17 1 0 0 0 0 6 40 1 0 0 0 0 7 18 2 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 M END > 68946914 > 0.8 > 1 9 78 17 16 13 31 65 23 82 69 42 21 41 73 68 34 10 85 50 28 29 56 63 15 84 54 80 49 53 37 70 30 7 11 77 35 18 44 12 67 6 79 72 3 66 75 52 59 33 4 71 19 51 27 40 46 86 55 8 26 81 38 36 83 22 47 32 25 39 60 48 43 57 24 20 61 45 58 74 2 64 76 5 62 14 > 23 1 -0.56 10 0.28 11 0.28 13 0.56 14 0.28 15 0.28 17 0.28 18 0.57 19 0.06 2 -0.68 27 0.37 3 -0.68 32 0.4 33 0.4 36 0.4 37 0.4 4 -0.68 40 0.4 5 -0.68 6 -0.68 7 -0.57 8 -0.73 9 0.3 > 7.2 > 15 1 1 acceptor 1 2 acceptor 1 2 donor 1 20 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 donor 6 1 9 10 11 12 13 rings > 20 > 6 > 0 > 0 > 0 > 0 > 1 > 2 > 041C0BE200000001 > 41.441 > 76.181 > 104564 63 18338517567950672387 1100329 8 18121218671688401842 11582403 64 16517905374199411317 11833330 49 18048032166771018664 12173636 292 18410575123724493052 12553582 1 17978223082612246954 12788726 201 18190456267413651074 13140716 1 18121502620423369561 13149001 5 17910419206978216870 13583140 156 17096645392441980065 14142880 1 18260827141700369924 14614273 12 18410018770508203926 14790565 3 18049738596095844993 14955137 171 17615430463304792499 16752209 62 18266445689394758994 16945 1 18192144021888968742 17134986 127 18193565475801704716 17876694 64 17751928162009016892 18785283 64 17831876654625825745 19765921 60 18057313986182002953 20510252 161 18268717288928427696 20600515 1 17550410847764882782 20671657 1 18192435165068684276 21029758 27 17831307468152939642 21041028 32 17905340872349711403 21524375 3 18197210347925486109 2255824 54 17763744291265671269 22907989 373 18264765639500693420 23402539 116 17983580994274298158 23419403 2 16318283587589080570 23557571 272 18055653934626072148 23558518 356 18334287652593744218 23559900 14 18201727203056055358 266924 87 18411979208504822598 2748010 2 18193570981780881943 283562 15 18265052616509734282 3060560 45 17690558585365179807 350125 39 18337686217175400042 474 4 18050283665757736073 589210 1 18337951190798218562 68521 5 18266464402018511628 7364860 26 17548412605566761009 81228 2 18267317597340485867 84936 182 17983852277125070240 9999458 23 17832430791485385517 > 365.52 6.24 4.78 1.04 8.85 2.27 -0.01 2.58 -0.54 -5.52 0.14 -0.11 0.11 0.03 > 726.903 > 214.4 > 2 5 10 $$$$