1017695 -OEChem-04162415553D 47 51 0 0 0 0 0 0 0999 V2000 -4.4149 -3.5897 0.8074 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5454 -0.4052 1.5209 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3004 -2.7493 -1.3031 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0369 -1.3927 0.1423 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2963 0.2099 -0.9715 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7855 2.2317 -0.0731 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5659 4.2814 -0.1065 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2999 4.2895 -0.6573 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3517 -0.9512 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6533 -1.4035 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2739 -1.8245 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 -0.5228 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8744 -2.7313 -0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4964 -3.1512 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1038 0.4723 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7966 -3.6046 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4597 -1.1780 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6679 0.7285 0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3754 0.9334 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2095 -1.8620 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6881 0.8673 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5323 0.1855 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4949 -1.8860 0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7307 1.3888 1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1765 1.8318 -1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7474 0.1723 0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6508 -1.2042 0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5078 2.2725 0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2362 2.4926 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8391 3.0429 0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8492 3.0556 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8811 -3.1029 -0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3109 -3.8709 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1339 -0.5480 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8648 0.5276 1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9471 1.1416 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2737 0.8985 -0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9707 -4.6394 -0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6914 0.6875 -0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6686 0.6514 1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9487 1.2220 2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9731 2.0112 -2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4849 -1.7317 1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3353 2.7940 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8515 3.1835 -1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7648 2.7266 0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8784 2.7525 -0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 12 1 0 0 0 0 2 18 1 0 0 0 0 3 20 2 0 0 0 0 4 11 1 0 0 0 0 4 20 1 0 0 0 0 4 34 1 0 0 0 0 5 12 2 0 0 0 0 5 19 1 0 0 0 0 6 21 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 30 2 0 0 0 0 8 31 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 13 16 2 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 17 23 2 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 25 2 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 39 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 41 1 0 0 0 0 25 29 1 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 40 1 0 0 0 0 27 43 1 0 0 0 0 28 29 2 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 M END > 1017695 > 0.8 > 10 27 24 4 17 5 19 15 18 26 14 25 20 9 11 22 23 2 21 7 12 6 16 13 8 3 1 > 44 1 -0.18 10 0.05 11 0.12 12 0.33 13 -0.15 14 -0.15 15 0.14 16 -0.15 17 0.09 18 0.04 19 0.23 2 -0.08 20 0.54 21 -0.02 22 -0.15 23 0.18 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.04 31 0.04 32 0.15 33 0.15 34 0.37 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 0.33 7 -0.34 8 -0.34 9 -0.14 > 5 > 10 1 3 acceptor 1 4 donor 1 5 acceptor 3 6 7 30 cation 3 6 8 31 cation 5 2 5 12 18 19 rings 5 6 7 8 30 31 rings 6 17 21 22 23 26 27 rings 6 18 19 24 25 28 29 rings 6 9 10 11 13 14 16 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 000F875F0000000A > 98.1524 > 53.321 > 10 15 18335423508086949539 10050765 1 18410012091903344926 10290309 65 18272376339046117975 10369192 42 17346609594894380959 10883706 89 17679282106434090994 10930396 42 17967540099684127305 10939801 23 18189620630409489908 10985338 8 18270391694877641434 11408170 253 18196105541284522900 12107183 9 17900249819395479738 12422481 6 17676482809669028724 12758862 56 17759523270517799826 12975358 362 18193574272059368073 13726171 33 18411705352831945489 13911987 19 17275385379157261583 14068700 686 18412549803843370247 14294032 229 18271521013736207118 14395042 24 18042137582872972921 14598715 104 18130775807324921592 14790565 3 18338518655157504252 14856354 85 18192999446193896903 15347590 135 18041009483415900827 15419008 145 18187352247816641416 15604295 49 18053099812539831072 16126227 98 18340773637959304665 16728433 281 18339100241328269596 18608769 82 18269840985544200939 19053607 189 18268978804855062865 19304671 126 17631179593088455564 19309040 13 17772471193035082965 20058555 10 18411699859326004457 20691028 202 18267023847822743845 20982279 24 14853259086096730096 21033648 144 18272373058112732947 21033648 29 18191028911614596537 21302155 148 18409166593156990388 21792964 463 17895208718371681268 22033318 11 17894905205970385704 22122407 14 17750808821034452752 22956985 138 16961557565105506523 23559900 14 17982450395478593727 23569914 152 17270339582931941006 2748736 6 18339069411234944804 2838139 119 18272078449014852086 3418910 222 17897461690077974349 3663271 9 17822285821092263866 3918712 181 18336819819382986093 392239 28 15936411173453507340 4046055 4 16978691237188975254 4144715 1 18261682523124073202 437795 171 18047187445246304213 44249763 50 17774427399886669982 484985 159 8430319074081995303 5104073 3 18114178588449998347 5219985 13 18342455937250461814 550186 72 18410292553673501093 58902169 19 13326587293158869304 636775 72 18197212766921092936 6376802 137 17243877941381981643 7970288 3 9367080943195949820 > 612.91 20.54 5.2 1.11 16.23 2.39 0.16 19.51 3.48 -7.44 -1.11 1.17 -0.03 1.19 > 1353.327 > 332.2 > 2 5 10 $$$$