3832354 -OEChem-04232407573D 57 61 0 0 0 0 0 0 0999 V2000 1.3840 -2.7814 0.2102 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6607 3.1176 0.4448 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9814 -1.5433 -0.7747 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2496 -3.7523 -0.4322 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6451 -2.3586 1.5731 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0103 1.0536 -0.1465 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8382 1.4994 -0.0895 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2072 -1.4272 -0.7837 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6693 1.4873 1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8164 0.8554 -1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1248 1.0187 1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0589 1.7463 -1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3597 0.8445 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2134 1.7145 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9960 -0.2969 -0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1874 2.0453 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6604 1.9225 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 -0.4701 -0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2759 0.7116 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0603 0.9542 0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8201 2.7026 -0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4462 3.0394 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6725 0.6135 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4381 1.1700 0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1978 2.9186 -0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8382 2.9397 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4502 1.7288 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2607 -3.4304 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0069 2.1523 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5973 -4.3469 -0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1791 -3.0081 1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8948 -4.8576 -0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4765 -3.5190 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8343 -4.4438 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 2.5817 1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1565 1.0921 1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1819 -0.1748 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2448 1.0657 -2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1691 -0.0758 1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5886 1.4006 2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7649 2.8026 -1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6532 1.5314 -2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 -1.2406 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6527 0.1710 1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2185 3.3274 -1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9949 3.9956 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1718 -0.3204 -0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0687 0.5716 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6408 3.6854 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4452 3.8074 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5337 1.6533 0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0796 2.3203 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1174 -4.6752 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9214 -2.2836 1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1743 -5.5760 -1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2090 -3.1941 1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8449 -4.8403 0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 28 1 0 0 0 0 2 16 2 0 0 0 0 3 18 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 43 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 22 2 0 0 0 0 18 19 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 21 25 2 0 0 0 0 21 45 1 0 0 0 0 22 26 1 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 23 47 1 0 0 0 0 24 29 2 0 0 0 0 24 48 1 0 0 0 0 25 29 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 52 1 0 0 0 0 30 32 1 0 0 0 0 30 53 1 0 0 0 0 31 33 2 0 0 0 0 31 54 1 0 0 0 0 32 34 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > 3832354 > 1 > 1 14 10 12 7 18 6 9 16 3 17 13 11 15 4 8 5 2 > 49 1 1.45 10 0.37 11 0.37 12 0.37 13 0.11 14 0.1 15 0.21 16 0.47 17 0.09 18 0.47 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.01 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.65 43 0.42 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.84 7 -0.84 8 -0.75 9 0.37 > 6.2 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 8 donor 6 13 15 16 17 18 19 rings 6 14 20 21 24 25 29 rings 6 17 19 22 23 26 27 rings 6 28 30 31 32 33 34 rings 6 6 7 9 10 11 12 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 003A7A2200000001 > 113.6025 > 60.943 > 10050765 1 18194964270095312140 10190206 1 18193263307324240310 10675989 125 17978228262601613041 10864689 126 18338527322190394332 1100329 8 18337384921389108426 11136131 41 18187920647725132027 11421498 54 17273981229182088577 11513181 2 18272654545711128519 11719270 70 18339354167629856304 11991303 11 18335706091006655309 12522641 33 18408038499497656045 12730499 353 18335987467204704081 12788726 201 17686068596789902748 12977781 61 17773059598832049622 13140716 1 18410008832856045442 13383665 225 17972895923686617628 13540713 4 18057891441126128164 1361 2 18337671910976674369 13692114 37 18271228504445421131 15400415 2 18411136897083949101 15483637 11 18267584791540738503 15484559 13 18195808462094709063 15664445 248 17692813692462048783 15927050 60 18411696599688510999 16728300 4 17172901962021837914 16993438 75 18265614462741210123 19319366 153 18200304429585936045 19427546 62 18410292505890914076 20642791 13 18120934164422244510 21049683 118 18266716117710427600 21133410 171 15661097500088634635 21133410 38 18201164274641520723 21197605 99 18409176511128345299 23516275 137 17131009606735998679 23559900 14 17904476312692179289 23576562 1 18044389442379234748 23845131 108 18408881824161870871 350125 39 17835806674957453944 38695281 34 18409728431035499033 4058900 60 18339648828188164841 4073 2 18339641265193679768 4340502 62 18409451358110265789 4403749 210 18336542841015234945 469060 322 16951116412791387918 5080951 261 17752181006607150769 5171179 24 17484232320846748409 5309563 4 17546443376189416975 59755656 520 18408316713808101868 653340 110 18123745628280653362 6669772 16 18341614776563734767 7399639 24 18042400244822659621 9658208 31 18410019853246021364 9777508 108 18267861864186137009 > 665.13 14.07 6.62 1.11 4.41 9.36 0.04 -17.82 0.49 4.1 -0.34 0.6 0.18 1.35 > 1454.505 > 358.8 > 2 5 10 $$$$