60348877 -OEChem-04242405213D 48 51 0 0 0 0 0 0 0999 V2000 9.1483 1.8641 0.3219 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5387 -1.7357 -1.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6946 0.6124 0.6927 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5019 2.9069 -0.2121 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.4956 3.7041 0.1858 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3755 -1.2853 -0.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0679 -0.2462 -0.1541 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0462 -1.6905 0.5032 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2585 -2.5169 0.0671 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2757 2.7401 -0.0043 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1517 -0.8975 -1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0682 -1.2192 0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1748 0.1889 -1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5891 -1.2807 0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0459 -1.6796 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3492 0.2864 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6875 -2.0581 0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3841 -0.4963 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5980 1.6017 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4496 -0.3369 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8907 -0.0948 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6676 0.0363 0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8815 2.1345 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9960 -2.6905 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7337 -1.1947 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9163 1.3517 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3958 1.2094 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0953 -0.9665 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7548 1.4191 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 0.3335 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4825 -0.5570 -2.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6553 -1.8029 -1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7405 -2.0430 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7676 -0.2773 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6570 1.1060 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7415 0.4047 -2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8888 -2.2661 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 -1.1528 1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3389 -1.4891 1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5684 -3.1300 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2273 -1.5288 0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8110 2.2416 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5811 -3.7107 0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4745 -0.5735 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0752 3.1595 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7209 2.0455 0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7701 -1.8032 -0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6680 0.4604 -0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 15 2 0 0 0 0 3 20 2 0 0 0 0 4 10 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 8 24 1 0 0 0 0 9 24 2 0 0 0 0 9 25 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 19 23 2 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 21 25 2 0 0 0 0 21 27 1 0 0 0 0 22 26 2 0 0 0 0 22 44 1 0 0 0 0 23 26 1 0 0 0 0 23 45 1 0 0 0 0 24 43 1 0 0 0 0 25 28 1 0 0 0 0 27 29 2 0 0 0 0 27 46 1 0 0 0 0 28 30 2 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 30 48 1 0 0 0 0 M CHG 2 4 -1 10 1 M END > 60348877 > 0.8 > 1 29 65 23 54 37 28 61 72 16 5 43 42 74 14 18 52 15 62 12 30 6 70 49 51 7 2 17 50 73 68 53 59 33 55 47 44 46 41 58 27 25 39 3 10 69 21 71 11 40 48 8 63 32 67 66 34 20 9 45 35 57 38 60 26 31 64 24 19 56 4 13 36 22 > 38 1 -0.19 10 0.91 11 0.3 12 0.3 13 0.37 14 0.37 15 0.57 16 0.1 17 0.36 18 -0.15 19 -0.15 2 -0.57 20 0.54 21 0.09 22 -0.15 23 -0.15 24 0.45 25 0.18 26 0.19 27 -0.15 28 -0.15 29 0.13 3 -0.57 30 -0.15 4 -0.52 41 0.15 42 0.15 43 0.06 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.52 6 -0.66 7 -0.84 8 -0.42 9 -0.63 > 6.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 7 cation 6 16 18 19 22 23 26 rings 6 21 25 27 28 29 30 rings 6 6 7 11 12 13 14 rings 6 8 9 20 21 24 25 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0398D9CD00000001 > 97.6093 > 50.858 > 10 15 18261115196366329322 10280341 67 18340472418342961016 10411042 1 17905890637250432523 10669705 176 18273220781302948190 10693767 8 12103581749493938916 10835480 77 18343303639055666637 10883706 163 18187644665853337365 11135609 201 18268441144718373129 11409948 8 18335154073285568097 11475781 23 18271815592357223924 11991303 11 16702016543455223942 12236239 1 18261672666527322522 125118 31 18335140917062001404 12895837 130 18343300366992116493 13167372 99 18335138713622212322 13248334 5 18049722919017828674 13540713 4 15480681286554216986 13540713 5 15432029000773701682 13673619 4 11025798708306211166 13685833 64 7997973470835886982 13911987 19 16988846072968273567 13914758 101 18408887330589564618 14251764 30 9007048059381804477 14347424 109 18334851707202638338 14394314 77 18334577902389373117 14598715 104 18130496526965527880 14849402 71 17678464280310555588 15238133 3 18114191847588475862 15289351 153 18409158892966099738 15461852 350 17917710257323105750 15604295 49 18199180875628925936 1577012 14 18408600366686828258 16989713 51 17344899931544155895 20511986 3 18113610171419563295 21130935 74 18113615708018277546 21298829 104 18334014982009553804 21774942 28 18341334409831127788 21781051 124 12107785169524848240 22122407 14 18188782767777481008 23424782 7 8934994863944594062 23522609 53 17314529191522867390 23569943 247 9797488086094709276 23576562 1 16987424503001483728 249057 25 17604439625030510183 2838139 119 18342736359764583636 306946 40 17274810395201369656 3103668 31 15768063925775147406 3525247 154 17917143893008555801 3918712 181 18193271898051064365 397830 11 10809633666129761342 4073 2 18040720316142433834 437795 83 17417819417516220401 44249763 50 17631716279221630182 44802255 64 17775569779198543198 5104073 3 17748827405837572579 563151 74 16950287260917350763 5758199 1 17749106716994563530 5937810 71 17703516498078076009 6327066 14 18411416173073561143 6328613 192 18408039615244680272 636775 72 18411136960938765984 636775 8 10665220429256991024 99344 41 18409728457100870738 9980921 7 17968089816738243285 9981440 41 18261684722516717547 > 561.73 25 3.07 0.96 23.81 1.76 -0.25 20.28 2.02 -5.15 0.1 0.59 -0.3 -0.24 > 1226.797 > 303.6 > 2 5 10 $$$$