4640119 -OEChem-03272312043D 43 47 0 1 0 0 0 0 0999 V2000 1.7531 -0.3112 1.6788 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5108 1.6244 -1.5056 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0180 2.5351 1.0458 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8575 -0.0567 -1.1280 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9487 -3.1441 -0.5452 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1835 1.6490 0.3042 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1904 0.9667 1.2671 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9925 0.4700 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4758 2.4128 -0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1689 0.7304 0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7095 -0.5944 0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4256 1.0563 -0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1911 0.1474 1.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4429 -0.1263 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9371 0.3400 -1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6649 0.7666 -1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6736 0.1812 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9464 -0.6574 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3502 -1.8131 0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4973 -0.7339 1.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5907 -0.8870 -1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6688 -0.9802 1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3001 -1.9565 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3065 -1.9485 -1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1170 0.3295 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0602 1.5734 2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9852 3.3135 -0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1993 2.7748 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9995 -0.1024 2.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1759 1.1674 -1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5348 3.0630 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8479 1.0065 -2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1177 -2.6335 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3242 -0.9759 2.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3334 -1.0011 -2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4646 -1.4347 1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1765 -2.4480 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5246 -1.7431 -2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4650 -2.6518 -1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8632 1.2778 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3491 0.5740 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0235 -0.0678 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5688 -3.0685 -1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 3 31 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 23 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 15 30 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 23 2 0 0 0 0 19 33 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 4640119 > 0.6 > 4 5 2 6 3 1 > 32 1 -0.36 10 -0.14 11 0.08 12 0.08 13 -0.15 14 0.03 15 -0.15 16 -0.15 17 0.08 18 0.42 19 -0.15 2 -0.36 20 -0.18 21 -0.15 22 -0.29 23 0.08 29 0.15 3 -0.68 30 0.15 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.36 43 0.45 5 -0.53 6 0.42 7 0.42 8 -0.14 9 0.28 > 1 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 3 18 24 25 hydrophobe 5 1 6 7 8 11 rings 6 10 12 13 14 16 17 rings 6 2 6 7 9 10 12 rings 6 4 14 17 18 20 22 rings 6 8 11 15 19 21 23 rings > 25 > 0 > 2 > 0 > 0 > 0 > 1 > 3 > 0046CD7700000004 > 88.4858 > 61.32 > 10319926 262 14620524376030639502 10498660 4 15791731910026799519 10554248 39 14057811960972985459 11796584 16 17917714621458004847 11961588 58 15141253177587451574 12107183 9 17914345584691768553 12236239 1 17418098744966694665 12596602 18 16774077367045118810 12633257 1 13613940207070261210 12670546 177 16588026813806399111 12670546 56 18131072653789104649 12892183 10 14907901497210940894 13103583 49 17417822703234532739 13224815 77 15357972391447988705 13533116 47 18272651294330155091 13544592 145 18186801383314992123 13544653 18 18412548695160643064 13583140 156 17843119470684391273 13675066 3 12823303394353475737 13911987 19 18045528519414351372 13914758 101 17489588906181354585 13955234 65 18129940221184237936 14251764 30 17773610325614774126 14790565 3 16661758866092355797 15188451 53 16272198679250675855 15210252 30 15719398338749700636 15475509 8 17749956544872156861 15664445 248 16733272343249668364 15788980 27 18059859489265990601 1601671 61 16370721556480901757 17349148 13 15626224654413653513 17492 54 18188511132961086502 17857418 61 17846779602900997223 17980427 23 12030915042428766080 1813 80 17988372472827260620 18222031 100 18341612586146289746 18681886 176 14619959369168289440 19784866 240 18130790027328336287 20645477 70 18409722993221604846 20775438 99 18118388768918452978 20775530 9 17841712911623864718 20871999 31 17385729049572359845 21033650 10 16153990123581222660 21637258 2 18059579040633677934 21641784 216 15502648261771308607 221357 26 18040714749494876997 2215653 11 18114176437372554567 22182313 1 18114727300824099396 22224240 67 18128527353638964720 22393880 68 17749387100606540859 23559900 14 17530970214869705645 23569914 152 17542471987608598135 23569943 247 18116991088424817227 239999 70 17822571724032653808 25222932 49 16913397761047639679 2838139 119 12324252688968320326 2871803 45 17821731611318038042 314194 84 18340779173560037322 345986 75 17845936212926056922 34797466 226 17241054309368674743 3886686 26 15477078959663995271 394222 165 15624518302366337536 4340502 62 17845643893457506384 4463277 69 18411421700142686966 46194498 28 16879935159664299551 465052 167 18131355219281196703 474113 269 16557894603817047695 5104073 3 16128379332970461179 633830 44 17604422007548843301 6823239 73 17821729467807682224 7970288 3 18058452006713785398 8509985 295 16271928216063599185 960060 61 18114183042304365974 9709674 26 17604994895930019907 9841814 1 15984820497070800202 > 485.14 12.03 2.29 1.56 9.36 0.42 0.18 7.37 -3.09 -3.09 -0.37 0.34 -0.03 0.49 > 1103.223 > 253 > 2 5 10 $$$$