54662117 -OEChem-04242413133D 62 65 0 1 0 0 0 0 0999 V2000 -4.2025 -2.8702 -0.9879 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1862 -1.0983 1.7906 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2393 -1.0691 -1.9866 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7652 -0.6124 0.9800 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7184 1.0570 -0.0289 N 0 0 2 0 0 0 0 0 0 0 0 0 0.3222 0.1131 -1.4572 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3847 -0.7474 1.1101 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9583 -0.0351 -2.0337 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7635 1.2035 -1.1378 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6926 -1.0241 -1.1274 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5930 -0.0859 -0.3280 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5623 -0.4696 -2.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3254 1.0739 -0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4662 -2.0806 -1.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4626 2.2852 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0082 -0.6916 0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 1.7278 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6552 -0.2346 -1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5092 3.4099 0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 0.5029 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7054 1.4241 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2634 4.6978 0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0422 -1.3090 2.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7903 0.2110 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0866 -2.8216 2.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7462 1.2236 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -1.0782 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0818 0.9469 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5058 -1.3550 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4617 -0.3424 0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 -1.9517 1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5809 0.2019 -2.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9063 2.0986 -1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9873 -1.5368 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4500 0.2236 -0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4261 -1.5544 -2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2855 -0.0383 -3.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7832 -2.7304 -2.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1683 -1.6249 -2.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0480 2.5819 -0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1729 2.1266 1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1237 2.4808 0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9770 3.1330 1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 3.6392 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1757 1.9729 1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9779 -0.3920 0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6872 -3.5350 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8077 5.0430 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9837 4.5559 1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5663 5.4867 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5061 -0.9879 3.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0559 -0.8982 2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6085 -3.2270 3.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0789 -3.2491 2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6108 -3.1582 1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4716 2.2336 -0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4371 -1.8781 0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8223 1.7393 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7315 -2.3772 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1620 -1.9864 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8795 -2.6566 0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5864 -2.2379 2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 47 1 0 0 0 0 2 16 2 0 0 0 0 3 18 2 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 7 16 1 0 0 0 0 7 23 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 11 16 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 2 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 45 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 27 29 2 0 0 0 0 27 57 1 0 0 0 0 28 30 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 M END > 54662117 > 1 > 1 3 9 11 7 4 10 14 12 5 2 13 6 8 > 34 1 -0.68 11 0.33 12 0.3 13 -0.03 14 0.28 15 0.27 16 0.57 17 -0.15 18 0.62 2 -0.57 20 -0.01 21 -0.15 23 0.3 24 0.03 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.28 4 -0.36 42 0.15 45 0.15 46 0.37 47 0.4 5 -0.81 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.47 7 -0.73 9 0.41 > 8.8 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 5 5 8 9 10 11 rings 5 6 8 9 12 13 rings 6 24 26 27 28 29 30 rings 6 6 13 17 18 20 21 rings > 31 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 034213E500000001 > 87.4258 > 61.366 > 10 15 18202003243965778056 10076449 9 10665525011047412645 10674148 151 14851879279926850757 11607047 191 17906171746679987689 117089 54 15866348179666766555 12107183 9 17837484151485251354 12236239 1 18342446021130706908 12633257 1 17846225509291141187 12988421 55 16702302321540589615 13103583 49 18059014007146552919 13540713 4 17701274520363648269 13782708 43 16878774999731888474 14844126 61 18412260619452389801 14856354 85 18272651285603239846 14931854 50 12252168706524192491 17780758 139 18335698321442380313 17844677 252 18343297077052922728 19784866 240 16805610304262580703 19958102 18 7925369436430013048 20105231 36 18201728341186115454 20775438 99 14567622748940174083 21307412 95 15864636210572690515 22182313 1 17559692645522131253 22393880 68 14346063265497738014 23522609 53 18056778734515131208 2838139 119 12319733665722798450 376196 1 17264976087671090277 392239 28 18342738558867239790 4938544 92 18340201873952165812 497634 4 17748829613529734037 5104073 3 18128825135967700826 5385378 56 16271941380412863678 58260988 114 17749400239111777721 6009941 240 18188485761877339504 6086070 43 15122070999414411726 9896288 288 18339648811308489249 9981440 41 17914332377899739949 999808 66 18113899377021363674 > 599.55 17.5 3.38 2.09 27.78 3.03 -0.41 -11.34 12.39 -5.91 1.52 -2.69 -1.36 -0.13 > 1285.193 > 335.1 > 2 5 10 $$$$