60192293 -OEChem-04242411063D 60 64 0 1 0 0 0 0 0999 V2000 4.4862 -2.4573 -0.5444 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3265 2.2344 2.1386 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9687 2.2492 -2.8929 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1753 -3.8183 1.8548 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6024 4.1041 0.8254 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1610 -2.6920 0.1294 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7359 -0.8512 -0.9742 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.3080 2.2761 -0.6315 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7353 -1.3815 -0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9731 -2.1177 0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9311 -2.1699 -1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5944 -1.7253 -1.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9409 0.1611 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4857 0.5866 -1.2506 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1147 0.9901 -0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0504 0.9474 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1968 -1.0773 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6242 2.2802 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1470 -3.4661 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6897 0.8726 -2.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3697 0.6922 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2317 -3.8636 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4572 3.3606 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6013 -0.5766 0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2116 1.7646 0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7606 3.0779 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2458 -4.7415 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6846 -1.3065 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8182 0.6195 1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1183 1.0859 1.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9849 -0.8404 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2017 0.3558 0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0824 5.4265 0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2367 -2.8795 1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1892 -1.4926 1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7627 -1.5810 -1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6794 -2.9590 -1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8646 -2.7765 -1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4435 -1.6440 -2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2017 1.2185 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2565 3.1029 -0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 -2.1528 0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5205 -0.6342 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8129 0.6147 -3.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5563 0.3240 -3.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7464 -0.3219 0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7191 -2.9608 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7853 -4.4033 -1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0473 4.3587 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2287 1.5606 0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1032 2.4145 -3.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7209 -4.2199 1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0338 -5.0355 -0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7849 -5.6560 0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9848 1.1977 1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8281 -1.4089 -0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2137 0.7191 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8843 6.1155 0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8139 5.6627 -0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2532 5.5982 1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 30 1 0 0 0 0 3 20 1 0 0 0 0 3 51 1 0 0 0 0 4 19 2 0 0 0 0 5 26 1 0 0 0 0 5 33 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 14 40 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 24 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 25 2 0 0 0 0 21 46 1 0 0 0 0 22 27 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 26 2 0 0 0 0 23 49 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 31 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 M END > 60192293 > 1 > 1 30 17 12 39 35 23 36 25 31 14 21 10 29 38 18 22 16 37 34 24 28 27 6 33 13 20 7 8 4 15 2 32 5 9 11 3 26 19 > 39 1 -0.19 10 0.22 11 0.22 12 0.27 13 -0.16 14 0.45 15 -0.33 17 0.41 18 -0.15 19 0.57 2 -0.19 20 0.28 21 -0.15 22 0.06 23 -0.15 24 -0.14 25 -0.15 26 0.08 28 0.19 29 -0.15 3 -0.68 30 0.19 31 -0.15 32 -0.15 33 0.28 4 -0.57 41 0.27 46 0.15 49 0.15 5 -0.36 50 0.15 51 0.4 55 0.15 56 0.15 57 0.15 6 -0.51 7 -0.81 8 0.03 9 0.16 > 7.2 > 13 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 cation 1 8 donor 4 6 9 10 11 rings 5 8 13 15 16 18 rings 6 16 18 21 23 25 26 rings 6 24 28 29 30 31 32 rings 6 7 9 12 13 14 15 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396762500000001 > 85.0337 > 66.15 > 10006869 2 17981327012458756589 10074138 170 18407760331091739571 10319926 262 18340754967741555466 10411042 1 18194964273942048931 11115154 58 17910639333285793311 11445158 3 15767796787504550218 11578080 2 17346055423258227923 11763715 3 17840292651943132462 12422481 6 18199206108028559331 12633257 1 18194945371885197634 12788726 201 18118982513797292991 13140716 1 18266744756646976973 133893 2 16588880125677754484 13540713 4 18059301976694239542 13540713 5 17969521440157648244 13692114 37 18341619158036856023 140371 6 18188775088344755362 14068700 675 17751346503215262722 14178342 30 18335140890728085110 14400156 260 18049187719769967361 14705955 166 18341043116353249810 15338160 23 18340200890742122424 15420108 30 17974286526395246779 15927050 60 18194403282145801803 18365409 1 18410286974985334981 18681886 176 17683001753553666612 19301679 30 18410579530013499891 20642791 13 18335699464226006082 21033648 29 18120640350042071512 2132832 1 18042687384702490743 21344244 78 18048594012659330178 22122407 14 16702300144256077600 23845131 108 18122622756663474969 244849 19 17130732520556117230 25147074 1 17896333556782512406 2747138 104 18120372318581575098 3380486 145 17912630595423514959 376196 1 17841989992953636197 3886686 26 18338798897251916522 4058900 60 17910119005643551704 4073 2 18411133616066155642 469060 322 17241027878298132014 5104073 3 18338781378745013602 563151 97 18049428250871574325 56616090 89 17969489588954538886 6004065 56 17834104630383157011 653340 110 18411135844268186275 79837 15 18337679599036654297 9658208 31 18196386822343094526 9896288 288 18410851071147080026 > 632.03 12.21 6.27 1.72 13.43 0.74 -0.89 -0.35 6.42 -15.12 1.88 1.6 0.55 0.31 > 1385.099 > 346.7 > 2 5 10 $$$$