56951836 -OEChem-05042419153D 48 51 0 0 0 0 0 0 0999 V2000 -1.5558 -1.9165 -0.2617 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6202 2.2657 -0.4022 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 -2.7570 0.7456 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0627 -1.7663 -1.6178 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5754 -3.2233 0.3682 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0028 1.8402 0.1411 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7874 -0.8049 0.7516 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2821 2.5779 -1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7717 2.2535 1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0616 4.0724 -0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5599 3.7428 1.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8624 4.5768 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8599 0.7787 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5601 -0.4960 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2848 1.1145 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2915 0.0322 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5277 -1.6111 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9284 -1.2813 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6276 0.3325 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8948 -2.2941 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -1.2911 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5896 -0.6784 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2238 -1.9893 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6163 -0.3451 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1068 -1.7409 0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9196 0.1512 -1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4102 -1.2448 0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8166 -0.2987 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3224 2.3925 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3449 2.2351 -1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4752 1.6959 2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8377 2.0617 1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0020 4.2756 -0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3536 4.6278 -1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1970 4.0676 2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4805 3.9150 1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9344 4.5228 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6253 5.6294 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3653 -0.0078 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9401 1.3463 -0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6329 -3.3235 0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6250 -0.4428 -0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9741 -2.7746 -0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9312 0.0255 -1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8090 -2.4714 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2352 0.8898 -1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1082 -1.5934 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8311 0.0885 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 21 1 0 0 0 0 2 15 2 0 0 0 0 3 17 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 39 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 56951836 > 0.8 > 1 8 6 10 5 11 14 7 9 4 12 2 3 13 > 35 1 1.45 13 0.11 14 0.21 15 0.47 16 0.09 17 0.47 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 -0.01 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 39 0.42 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.65 6 -0.84 7 -0.75 8 0.37 9 0.37 > 5.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 6 13 14 15 16 17 18 rings 6 16 18 19 20 22 23 rings 6 21 24 25 26 27 28 rings 6 6 8 9 10 11 12 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0365041C00000001 > 72.8562 > 50.79 > 10190206 1 18046943543655602420 104564 63 18270396062679338081 10673678 19 17170414050174972900 11045515 52 18334858324766078725 11135609 187 17972610050457985444 11646440 116 18411705408586956875 12156800 1 17911268055682401061 12236239 1 17989210364774934347 12422481 6 17771647675556977939 12516196 113 18412823603338437139 12553582 1 18339347634820984143 12788726 201 18338510829384420746 12954195 1 18198067971917768830 13004483 165 18412538812825893384 13134695 92 18129378357831246105 13140716 1 18337946917685645570 13540713 5 17972043544508441290 13782708 43 17676772084507471627 138480 1 15167418887159429096 14028597 1 17677316248405088162 140371 6 18336276690792715306 14347329 18 17025124390818652133 14363568 33 18264494060487321717 14464042 87 18342181046231268642 14866123 147 17979075989817627139 14955137 171 18339933717890436803 15081414 286 18338801241998345288 15210252 30 18115870870395397916 16087824 20 18337675192517012853 17138139 8 17262106435242061605 20642791 105 18049144584891161352 20775438 99 17190615446380335503 21133410 127 17392183424528249613 21285901 2 17845945021708899734 21478907 32 18337954480879895136 21641784 216 18263097547544399340 221357 26 18335131012693194343 23536364 44 18264481797980925117 23558518 356 17974582303202057834 23559900 14 18268427005248307512 25147074 1 18115875088638507018 283562 15 18265614290620485666 3004659 81 18186238429394014582 3027735 51 18126849300366328071 340366 18 18129943511081876399 350125 39 18411982430326055520 46194498 28 17532090686581750485 58260988 647 14058105422833700072 6287921 2 17466788603632662485 6443956 14 18336830908798062124 7164475 11 18339643313834726462 79837 15 17621880885966374944 > 546.64 10.55 4.82 1.13 1.7 6.03 0.02 -7.9 1.43 0.59 -0.72 0.74 0.43 -0.18 > 1184.042 > 297.4 > 2 5 10 $$$$