54707812 -OEChem-04242421423D 43 45 0 0 0 0 0 0 0999 V2000 -1.5605 2.1561 1.5164 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2281 -2.3391 0.6951 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1535 -1.5629 -0.3387 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1749 0.3438 -1.0927 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8263 -0.1074 1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4106 -0.0375 2.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0987 -0.5030 -0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8982 0.7243 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6943 0.8978 0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0401 -1.4333 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6649 0.0629 1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2379 -0.6686 -1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8657 1.7372 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8371 1.1271 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6585 -0.9082 1.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3727 -2.8346 -1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9964 0.2495 -0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 1.2205 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.8149 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1744 0.3541 -1.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9919 1.5546 -0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2130 -0.6602 -0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3599 1.4418 -2.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4429 -0.9181 2.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3883 0.8054 2.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4319 -1.5953 -1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7531 2.6932 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0809 1.8999 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5383 -1.7431 2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5738 -3.5502 -0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3159 -3.2745 -0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3889 -2.6672 -2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0902 2.0684 -1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5669 -1.5953 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0483 0.2066 -2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7217 2.3523 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7089 2.2261 1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0626 -0.4462 -1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8409 -1.6508 -1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6117 -0.6960 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3207 1.3730 -2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3579 2.4055 -1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5843 1.4411 -2.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 37 1 0 0 0 0 2 10 2 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 20 1 0 0 0 0 12 26 1 0 0 0 0 13 21 1 0 0 0 0 13 27 1 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 15 19 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 54707812 > 0.6 > 1 5 9 7 6 8 4 2 12 3 10 11 > 32 1 -0.53 10 0.62 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.3 17 0.1 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.37 23 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.48 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 4 -0.84 5 -0.12 6 0.28 7 0.12 8 0.03 9 0.05 > 3 > 6 1 1 donor 1 2 acceptor 1 4 cation 6 11 14 15 17 18 19 rings 6 3 5 7 8 9 10 rings 6 7 8 12 13 20 21 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0342C66400000001 > 81.5573 > 30.469 > 10674148 151 16917069915383849481 10730089 88 17703788137235961605 11796584 16 16343699902644603940 12363563 72 15985107435283035584 12633257 1 12179853809268913150 12788726 201 18199750249798010489 12892183 10 8430331137832986312 12954195 1 17274542014915253681 13544653 18 13686296885181489496 13690498 29 18125442161653664415 13941206 138 18408603634851550411 14341114 328 9079108998956617254 14848178 5 14333126386073608540 15163728 17 18119810201741149845 15183329 4 18336265657074362806 15475509 35 12101840247328601421 15475509 8 17275107207057900729 16752209 62 18202275879693909715 17870717 6 17846787312039934293 1813 80 13110969764053297360 19377110 9 10591753286781416150 193927 3 15195289733191487904 19784866 240 14620797115028064945 19862831 5 18411976974968535953 200 152 14189575230150998306 20028762 73 11671777170066561620 20511986 3 18337658768666996530 20645477 56 14201398296196632922 20871999 31 18273216391271586184 21033648 29 13840263624976575805 21120745 212 13772485514845676954 21637258 2 13973671833161177941 21781051 124 18341326786734085071 22122407 14 16806721768727131717 22393880 68 18340767143593589182 22849339 104 18201158861896038671 23198884 109 18410576180011822956 23366157 5 17903348213741417587 23379529 103 16913100876145457623 23402539 116 18131072601758912417 23402655 69 18186519908422677152 23557571 272 17915722374632983738 23559900 14 17988634242372880128 26918003 58 12607403282359385401 2838139 119 17240194417902808788 392239 28 9223221957912818124 4058900 60 18118397342600583753 4325135 7 17095530604480688769 44062 13 17845928640893790143 463206 1 16630518561637951902 474 4 17458339736676964427 56616090 284 17704351069888311353 57724786 102 16008750234585223212 59755656 520 17095246916614795170 6034566 193 17313966236636317670 633830 44 17240757359208188762 9709674 26 17702368727537690017 > 451.63 12.39 2.14 1.71 8.97 0.76 -0.05 -3.48 8.5 -1.43 0.3 0.57 -0.18 -1.38 > 979.916 > 246.7 > 2 5 10 $$$$