2832077 -OEChem-05062403363D 65 73 0 0 0 0 0 0 0999 V2000 -5.1247 -1.7642 0.9653 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5513 2.3449 -0.8218 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2512 2.2408 0.5255 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4428 -2.2629 -0.5593 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7266 0.3330 0.0808 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7291 0.0095 -0.0139 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 -0.0326 -0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 2.1255 0.4085 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3608 -0.6617 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5090 -0.4656 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3349 -1.5225 0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1160 0.6788 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3744 0.8442 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0482 0.8403 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6288 -1.5424 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6851 -1.1616 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9554 -1.0110 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7348 1.2096 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0190 0.5171 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9064 -0.7043 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5969 1.1071 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1669 -1.3116 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3021 0.2536 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2978 -0.0321 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 1.8647 0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1457 0.9672 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5668 0.7238 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6071 -2.8661 0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1665 1.5231 -0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1699 2.2012 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9404 -2.5079 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7245 -0.3040 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9534 1.9031 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1192 -2.8435 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8771 2.7305 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7985 0.3699 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3805 -2.0116 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8070 1.4959 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 -0.7567 0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9061 -3.3551 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4660 1.0312 -0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 1.7320 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0743 -0.5206 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3235 1.6659 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4913 -3.0747 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3958 -1.0724 -0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5704 -1.0044 -0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8211 -3.5478 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9927 2.5672 -1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9798 2.8880 0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9492 -2.9098 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7468 -0.6689 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6114 2.9234 0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4486 -3.6909 -0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7276 3.7825 0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8734 0.2064 -0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4488 -2.2143 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4204 2.2873 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7906 -1.7115 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1141 -4.3964 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2779 1.6874 -1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0555 2.7018 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -1.3167 0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0226 2.4910 0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8685 -4.0836 -0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 18 2 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 13 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 19 1 0 0 0 0 7 26 1 0 0 0 0 7 47 1 0 0 0 0 8 25 1 0 0 0 0 8 26 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 20 2 0 0 0 0 11 17 1 0 0 0 0 11 28 2 0 0 0 0 12 18 1 0 0 0 0 12 29 2 0 0 0 0 13 24 2 0 0 0 0 13 30 1 0 0 0 0 14 21 1 0 0 0 0 14 33 2 0 0 0 0 15 22 1 0 0 0 0 15 34 2 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 19 24 1 0 0 0 0 19 25 2 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 23 38 2 0 0 0 0 23 39 1 0 0 0 0 24 46 1 0 0 0 0 25 35 1 0 0 0 0 26 27 1 0 0 0 0 27 42 2 0 0 0 0 27 43 1 0 0 0 0 28 40 1 0 0 0 0 28 48 1 0 0 0 0 29 41 1 0 0 0 0 29 49 1 0 0 0 0 30 35 2 0 0 0 0 30 50 1 0 0 0 0 31 40 2 0 0 0 0 31 51 1 0 0 0 0 32 41 2 0 0 0 0 32 52 1 0 0 0 0 33 44 1 0 0 0 0 33 53 1 0 0 0 0 34 45 1 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 36 44 2 0 0 0 0 36 56 1 0 0 0 0 37 45 2 0 0 0 0 37 57 1 0 0 0 0 38 42 1 0 0 0 0 38 58 1 0 0 0 0 39 43 2 0 0 0 0 39 59 1 0 0 0 0 40 60 1 0 0 0 0 41 61 1 0 0 0 0 42 62 1 0 0 0 0 43 63 1 0 0 0 0 44 64 1 0 0 0 0 45 65 1 0 0 0 0 M END > 2832077 > 0.8 > 2 4 9 8 1 7 5 6 3 > 61 1 -0.57 11 0.09 12 0.09 13 0.12 14 0.09 15 0.09 17 0.54 18 0.54 19 -0.15 2 -0.57 21 0.54 22 0.54 23 0.12 24 -0.15 25 0.23 26 0.13 27 0.05 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 -0.15 46 0.15 47 0.27 48 0.15 49 0.15 5 -0.24 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.24 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 7 0.03 8 -0.57 > 3.4 > 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 3 7 8 26 cation 5 7 8 19 25 26 rings 6 10 14 20 33 36 44 rings 6 10 15 20 34 37 45 rings 6 13 19 24 25 30 35 rings 6 23 27 38 39 42 43 rings 6 5 9 11 12 17 18 rings 6 6 10 14 15 21 22 rings 6 9 11 16 28 31 40 rings 6 9 12 16 29 32 41 rings > 45 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 002B36CD00000002 > 173.7386 > 76.389 > 10580692 12 18412265047959239232 10677351 14 18261399957488874020 11607047 74 18191590959742203620 11672396 167 18266456517482748082 11828042 206 18114177536731968589 12013929 2 18412259520368211465 12013929 94 18413109476160893658 12089408 11 18272373044499850616 12539745 222 17846502500501837577 131240 100 18409728491175636352 13811026 1 18412829070726063158 13947934 56 18409166601715354493 13947947 74 17749111084612300587 14202775 3 18271530806341367598 150020 25 18335419071237617312 15064986 266 18341047415911593381 15065858 18 18410571794718136672 15247644 1 16774078470582468559 15347591 1 18120369861617304848 15399244 38 18202563999450030967 15510794 2 18410856563961312590 15840311 113 18187929517196283252 15890870 6 18409727357763751387 16067689 302 18344149181732064230 16728433 110 18131346435994331833 19841028 212 18188484675266659450 20105231 36 18272368689423857867 212700 22 18411415107368459190 21362267 20 18341330076236571895 21792961 116 18343863308746174785 21895431 317 18188484676232108074 22164985 6 17748821899794811518 232437 2 18412544305698811213 3092352 35 13039188117084683973 335507 130 17489867129166540332 395649 100 18334858321235846777 4625314 4 18408323310624868465 54039377 194 18412825798451535655 54583773 228 18408608088911536436 57676310 188 17822004290919606835 6691757 9 15913608393985390271 67123 10 18410573989599659116 9663363 56 14476961178433462673 9937071 3 17988644082306563182 9962374 69 17131822196978284557 > 882.68 50.04 3.22 0.76 8.5 1.51 0.02 20.63 6.46 -0.7 -0.14 -0.58 0 2.67 > 2068.233 > 444.3 > 2 5 10 $$$$