5755 -OEChem-05122406373D 54 57 0 1 0 0 0 0 0999 V2000 3.0274 0.1722 1.9903 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0901 -1.8096 -1.6992 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1329 0.3014 -0.7019 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0132 -1.9690 0.4336 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1048 -0.4832 1.6541 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8945 0.0399 -0.1886 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9244 1.1740 0.2105 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4500 1.0744 -0.4680 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1171 -0.2860 -0.0586 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1510 0.4892 0.6069 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2544 -1.2923 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7563 2.4381 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 -1.4997 -0.3150 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5869 -0.4234 -0.6228 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1815 2.0247 0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3340 2.2699 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2214 0.0186 -1.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7516 2.1490 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3577 0.8325 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4273 -0.1749 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6617 -0.5393 -2.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2413 -1.6815 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4824 0.8070 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7892 -1.4531 0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3599 -1.7135 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0676 -0.4655 0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7354 1.1052 1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3257 1.1088 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2194 -0.2444 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1846 -1.3354 1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8925 -2.1270 -0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 3.2706 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7452 2.7646 -1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -2.3857 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8881 2.3654 -0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4487 2.5298 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8937 3.2024 -0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3727 2.3550 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 0.0030 -2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7998 0.8917 -2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8115 -0.8693 -1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7452 2.2304 -1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3452 2.9958 -0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3545 -1.5275 -2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6897 -0.3926 -2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0377 0.2015 -2.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7791 -2.6364 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7108 0.6609 2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4693 -2.5989 -1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9966 1.7174 0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0185 -2.2067 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9087 -1.2779 1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7789 -2.6500 1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7102 -1.3306 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 48 1 0 0 0 0 2 13 1 0 0 0 0 2 49 1 0 0 0 0 3 20 2 0 0 0 0 4 24 1 0 0 0 0 4 54 1 0 0 0 0 5 26 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 25 2 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 M END > 5755 > 0.8 > 1 2 > 22 1 -0.68 10 0.34 13 0.28 14 0.28 18 0.14 19 -0.28 2 -0.68 20 0.45 22 -0.29 23 -0.14 24 0.34 25 -0.14 26 0.54 3 -0.57 4 -0.68 47 0.15 48 0.4 49 0.4 5 -0.57 50 0.15 53 0.15 54 0.4 > 3.4 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 5 6 7 10 12 15 rings 6 14 19 22 23 25 26 rings 6 6 7 8 9 11 13 rings 6 8 9 14 16 18 19 rings > 26 > 7 > 0 > 0 > 0 > 0 > 1 > 9 > 0000167B00000001 > 85.3201 > 61.005 > 11089746 13 16415478242689255409 11405975 8 17632571682193484114 12035758 1 17988634174017192034 12166972 35 17676496033968239340 12236239 1 17676492726658889228 12403259 226 18409721893736980988 12403259 415 18273209807392942832 12422481 6 18272937094033081419 12553582 1 18336536187920657921 12596602 18 17530688709981347392 12633257 1 17346878983073484817 12788726 201 17559976422780784224 13009979 54 18040724623498382636 13140716 1 18269557298632205321 13224815 77 18341044211649082573 13583140 156 17605248822522361013 13675066 3 18131064961016990744 14178342 30 18198913500106291985 14341114 176 18333734623655404680 14420673 8 18266178327554450298 14955137 171 18343309162431121112 15196674 1 18410571820488271768 15209289 33 18259983781737205483 15375358 24 10015588319642006028 15685185 35 16883879198764643004 15788980 27 18334008389213278647 16945 1 18337660983994285109 17349148 13 18060416932485737076 1813 80 17313100882008974301 18769570 83 14477243734549994283 19591789 44 18410570712597569590 19784866 170 18342183258756695319 200 152 12973881537942763441 20028762 73 18201432627322284247 20261772 1 18343581875785096685 20739085 24 18337118972254936141 21033648 29 17703208647020917568 21267235 1 18336833001000990714 22182313 1 17986679172821566300 22950370 63 18333453140378929112 23402539 116 18060124428265145212 23522609 53 18046380545381841237 23559900 14 18336539426278234024 2838139 119 14547354017018741105 296302 2 11527951166068656197 335352 9 18339074900239877805 350125 39 18410016537183479020 392239 28 18336282214379199563 465052 167 18334867133532837587 5104073 3 18130785728103029363 57724786 102 16486680485511222192 59755656 215 18261110729706284467 > 505.72 11.4 2.3 1.38 1.23 0.62 -0.31 -3.98 4.32 0.34 0.01 -0.47 -0.33 0.09 > 1095.319 > 273.1 > 2 5 10 $$$$