16407310 -OEChem-04242411353D 59 63 0 1 0 0 0 0 0999 V2000 5.1115 -0.5943 -0.5935 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4840 2.3627 2.3811 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2005 0.8012 -2.9850 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0785 1.5296 1.1082 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9223 2.3136 0.0343 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3509 0.0472 -0.1730 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8278 0.3301 -0.6404 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0273 -1.4681 -0.0612 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8788 -0.5301 0.1491 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4783 -0.9938 -0.5144 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4115 -1.6138 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2836 0.8004 -1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0272 -2.1480 0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4443 -1.9918 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1606 0.5149 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1056 1.8624 -0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2027 0.1594 1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7913 -1.3869 0.2361 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5264 2.2010 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8768 1.5262 1.2935 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3667 -1.7771 1.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9100 -2.0632 1.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 -0.0198 -2.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5194 -1.5984 -1.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8933 -0.3752 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8504 -0.4273 -0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0457 0.5816 1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8536 0.4533 -0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0025 1.5042 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2593 0.4543 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1282 -1.9433 -1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3823 0.5390 -2.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 1.8820 -0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7974 -3.2177 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9615 -1.7306 1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1422 -2.4969 1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5374 -2.5382 -0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2899 0.9682 0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8517 1.0314 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4409 2.2730 0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8662 2.4331 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8879 -0.4626 2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2968 0.2613 2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1852 -2.3178 -0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2293 1.8911 -0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6226 3.2893 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 1.4223 1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9032 -2.6753 1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4942 -1.0169 2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3236 -2.4734 2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7675 -1.0753 -2.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3343 -1.1617 -2.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5937 -1.4312 -2.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6742 -2.6834 -1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7548 -1.0971 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7602 1.9228 3.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7517 -1.1949 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4138 0.7823 1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5784 0.4204 -1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 55 1 0 0 0 0 2 20 1 0 0 0 0 2 56 1 0 0 0 0 3 23 2 0 0 0 0 4 27 1 0 0 0 0 4 29 1 0 0 0 0 5 29 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 10 24 1 0 0 0 0 11 22 2 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 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 25 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 M END > 16407310 > 0.8 > 2 12 3 13 11 10 9 1 4 14 8 6 7 5 > 27 1 -0.68 10 0.14 11 -0.28 18 0.14 2 -0.68 20 0.28 21 0.14 22 -0.29 23 0.45 25 -0.14 26 -0.15 27 -0.07 28 -0.14 29 0.71 3 -0.57 4 -0.23 5 -0.57 50 0.15 51 0.06 55 0.4 56 0.4 57 0.15 58 0.15 59 0.15 7 0.06 8 0.14 9 0.28 > 4 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 5 10 11 18 21 22 rings 6 4 25 26 27 28 29 rings 6 6 7 8 9 13 14 rings 6 6 8 10 11 12 15 rings 6 7 9 16 17 19 20 rings > 29 > 4 > 3 > 0 > 0 > 0 > 1 > 1 > 00FA5B0E00000002 > 103.1764 > 55.977 > 10006869 2 18192982730423280073 10928967 22 9511185097190027585 11069576 57 14260810342605997820 11089746 13 18202002114199176282 11961588 58 16486964137440089539 12236239 1 18342451518161435711 12422481 6 17458330936262672828 12633257 1 16878218761815402770 13140716 1 17677611033211342978 13224815 77 18188489202541620046 13533116 47 18336543798645086562 13583140 156 17916022545692549923 13726171 33 17097522983484352188 13782708 43 10881668109887807560 14251764 30 11241972564515051729 14739800 52 18129928044508563168 14950920 106 15285359539727476073 15142383 8 14418396789883599182 15238133 3 18187370934417012348 15840311 113 18338233757403309557 20511986 3 18340471306288354277 20715895 44 18410008823427360657 20775438 99 10518830341978913941 20775530 9 13625735742449622928 21033648 144 18334005104038291767 21033648 29 18338514248062032192 21304253 335 18408603660425337623 21421861 104 16587736543374768312 21968339 14 16917348156408727792 22149856 69 18188508934222752419 22182313 1 17241871121479645142 22950370 63 11530485515149547815 23503953 91 17676206909185373050 23559900 14 18041006107191991602 2838139 119 18270961242116658857 312425 54 14057011520533958113 335352 9 18114184107794261758 3472631 163 17989199373736871668 34797466 226 17346600790084583167 350125 39 18040720208229336500 3633792 109 16630536081046506294 3680242 22 17168134624904688474 4340502 62 18113338596495431491 465052 167 11314309421067437440 474113 269 12252200589164359217 495365 180 18342736330048244866 5104073 3 17604149327995268531 513532 50 18202289087193157198 57527293 21 15574724624858757139 57724786 102 17676778663901048532 633830 44 18336827597663191686 653340 110 18191579753391669877 7970288 3 9150634399445102536 960060 61 13902194789441044090 > 567.46 13.69 2.47 1.87 12.93 0 0.42 9.35 -2.45 -0.32 -0.8 -1.52 0.35 0.22 > 1240.165 > 303.6 > 2 5 10 $$$$