46944083 -OEChem-05012417513D 38 41 0 0 0 0 0 0 0999 V2000 0.0869 -0.6718 -0.3442 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8897 2.1580 -0.6967 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5061 0.0148 0.1782 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6463 -1.5869 -1.1031 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6393 0.9248 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2832 0.6583 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2968 -0.3262 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7164 1.6276 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0397 2.2510 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6877 -0.6625 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3119 -1.2590 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2957 2.9394 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0570 3.2482 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1185 1.3007 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4274 -0.4135 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3382 -1.2457 -1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7960 -0.5701 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7758 -0.7505 1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8843 0.1598 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9779 -1.8759 0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3328 -1.3298 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1544 -0.4164 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2480 -2.4521 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3362 -1.7223 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0863 2.5097 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3118 -2.3278 -0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0222 3.7467 0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3535 4.2775 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9694 0.0394 1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -0.5921 0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 -1.4637 -2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3718 -0.5663 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8234 1.1738 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1384 -2.4558 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3805 -1.6114 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0028 0.1508 -0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3897 -3.4689 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3252 -2.1709 0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 14 2 0 0 0 0 3 14 1 0 0 0 0 3 17 1 0 0 0 0 3 30 1 0 0 0 0 4 16 1 0 0 0 0 4 21 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 13 2 0 0 0 0 9 25 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 15 18 2 0 0 0 0 15 29 1 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 32 1 0 0 0 0 19 22 1 0 0 0 0 19 33 1 0 0 0 0 20 23 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > 46944083 > 0.8 > 1 9 5 8 10 12 3 7 6 2 14 11 4 13 > 37 1 -0.28 10 0.05 11 -0.01 12 -0.15 13 -0.15 14 0.54 15 -0.15 16 0.16 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.16 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.62 6 0.14 7 -0.05 8 0.09 9 -0.15 > 4 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 5 1 5 6 7 11 rings 6 17 19 20 22 23 24 rings 6 4 10 15 16 18 21 rings 6 5 6 8 9 12 13 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02CC4F5300000001 > 70.6665 > 40.7 > 10 15 18271512175046881762 10076449 9 17560532733663720766 10411042 1 18411420609226515240 11963148 33 17903070371853306746 12107183 9 18270695173467344393 12166972 35 17894634747172754796 12236239 1 17749955450024559462 12516196 113 18413107259984214050 12760667 363 18412825790040805967 13402501 40 18411702088651485863 13540713 4 18338216241894355557 13673619 4 18114184164124111069 13685833 64 18409169935132020699 13740256 8 18410294704934904629 13862211 1 18409448064128812546 14117953 113 18343584036792347047 14123256 34 18409174324414725227 14955137 171 18130788962440203892 15183329 4 14634864236686894779 15196674 1 18337391660197368889 15352361 1 18410576184575724291 15927050 60 17765434640554844380 16087824 20 18192149297211965797 17138139 8 17603580867841913130 17492 89 17977667834084261691 18222031 100 18413112762164289938 18335252 98 18342177761652496926 20028762 73 18201999979743823447 20374829 77 18260828207205270947 20567600 70 18335980960466076338 21033648 29 17345453938689149675 21267235 1 18411141328856422767 21279426 13 18334286579210167853 21623969 137 17632860798228627830 21682296 61 18059582347167931830 221490 88 18337393837329348901 2297311 6 18342183215828017718 23198884 109 14779266397951656175 23522609 53 18046660912452181437 23559900 14 18335697312753034097 249999 5 18125718135183457112 3004659 81 18113057151066540054 329604 57 18335426768130176628 335352 9 18409165494531358805 3411729 13 18192144026711612984 3421961 26 18341049730460817273 465052 167 18342181093623796942 5104073 3 18343299266721347056 5718773 13 18267581489602866727 59682541 35 18272077332629129176 59755656 215 18335981982526432735 636775 8 18341060614931604966 7495541 125 18335422404063530572 7970288 3 18410573951045784394 8863177 126 17898020259550148683 9709674 26 18045784752725318475 > 472.21 15.43 2.98 0.89 3.91 2.17 -0.03 -13.55 -0.65 0.68 -0.19 -0.8 -0.23 1.16 > 1061.296 > 248.4 > 2 5 10 $$$$