772123 -OEChem-04232416493D 43 45 0 0 0 0 0 0 0999 V2000 1.7399 0.1662 -1.6918 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8329 -1.1774 -2.2203 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9308 1.3191 -2.5448 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4966 1.0113 0.9103 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7751 0.3040 -0.3327 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6662 1.5864 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7983 -0.8822 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8546 1.7249 1.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9878 -0.7786 1.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9572 0.5277 2.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1709 0.3285 -0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 -0.7720 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3305 1.6220 -0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7962 -0.5561 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2922 0.7533 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5629 1.8344 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -2.0814 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5167 -1.6559 0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7763 -3.1624 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0088 -2.9501 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4865 1.6443 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8572 1.1939 0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7440 1.6094 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6713 2.4358 -0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9194 -1.8023 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8773 -0.9351 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7598 2.6475 1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7801 1.8051 0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9208 -0.8304 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9871 -1.6287 2.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8605 0.6131 2.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1005 0.5238 2.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2118 2.4867 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9381 2.8501 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9108 -2.3881 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4823 -1.5248 1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3765 -4.1698 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5741 -3.7918 0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3965 2.7301 0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3594 1.3863 -0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6439 1.6717 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9564 0.1072 0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0103 1.4382 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 4 15 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 16 2 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > 772123 > 0.8 > 2 6 25 11 16 9 27 5 1 3 12 26 22 17 15 10 19 4 24 7 21 13 23 20 14 18 8 > 22 1 1.45 11 -0.01 13 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 0.28 3 -0.65 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.36 5 -0.85 6 0.36 7 0.36 > 5.2 > 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 11 12 13 14 15 16 rings 6 12 14 17 18 19 20 rings 6 5 6 7 8 9 10 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000BC81B00000002 > 58.7064 > 30.492 > 10366900 7 17631468807770085996 11578080 2 16915126098774094515 11582403 64 17702080518205350405 11725454 13 17631998780816753113 12403259 327 18343290466681127064 12422481 6 17604707747438882005 12553582 1 17760948628365409367 12633257 1 18339063935578521024 12788726 201 17829065538585700435 12839892 36 18261111855646696723 13083527 12 17621870320293715167 13140716 1 18334861623274594939 14178342 30 18261954166767291978 14787075 74 17989196054423750777 15295992 7 17703208699008593160 16752209 62 18265069096378578447 16945 1 18190762855043061879 17349148 13 18114466674024624029 173720 79 18113899390633765371 17980427 23 18340475785333148340 1813 80 16660355962005583946 18981168 100 17130729299615461890 20361792 2 15791997975198850734 212916 134 18412260623557323073 21421861 104 17755877659357520771 21618674 25 17704066296118397465 21731516 1 16081074979551457514 21756936 100 17698144490708048504 22149856 69 18195836028476261665 23419403 2 16956169497929209839 23526113 38 17557454022968251422 23557571 272 18199760291473388710 23559900 14 18270418134373913076 23622692 88 18113896035694458502 25222932 49 16086207577287476041 2748010 2 18194714564400664767 394222 165 17388288802921084188 4072396 5 18040999488958053281 427121 178 18271807873973997035 4340502 62 18342459202052879721 465052 167 17241343386442832505 474 4 17561360673291039168 495365 180 17560805398544045302 58807428 26 18335134259324772235 70251023 43 15624843547033060005 7097593 13 18261097600486470576 84936 182 17910403788282929257 90316 7 18114453539371334052 > 434.01 8.26 2.87 1.81 4.47 2 -0.61 -4.6 4.97 1.7 0.19 -2.34 -0.31 0.2 > 914.034 > 244.4 > 2 5 10 $$$$