45281130 -OEChem-04182421413D 44 47 0 1 0 0 0 0 0999 V2000 -2.0595 -1.5800 0.2515 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 1.5380 0.7490 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3067 4.2994 0.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3325 2.6674 -0.2675 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 -1.8727 1.6306 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1599 -2.6122 -0.7598 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -3.4031 -1.2692 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8955 -0.0707 0.6011 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4347 1.9579 -0.9556 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1890 -1.0021 -0.0572 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 -0.3082 -0.3036 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9114 -2.1182 0.6931 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0024 -4.5963 -0.4774 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7003 2.6759 -0.0635 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0013 3.3835 -0.4205 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9951 2.2391 -0.4291 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4998 1.3811 0.7305 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0567 2.1673 -1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9045 0.7573 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9275 -0.7966 1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3383 0.5793 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5638 -0.7143 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7996 -2.2160 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3830 1.4794 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8024 -1.1862 0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6580 1.0340 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8653 -0.2866 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2818 -3.3963 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0565 3.3183 0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9812 3.9466 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 1.6844 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9073 1.6971 1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0262 2.9258 -2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3971 1.2597 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0596 2.7517 -1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6298 4.9974 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5277 3.2910 -0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7282 -0.3663 1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2407 2.4984 -0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9533 -2.2030 0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5023 1.7162 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8658 -0.6054 0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6665 -5.4542 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8745 -4.6458 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 11 1 0 0 0 0 1 22 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 15 1 0 0 0 0 3 36 1 0 0 0 0 4 16 1 0 0 0 0 4 37 1 0 0 0 0 7 28 2 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 35 1 0 0 0 0 10 23 2 0 0 0 0 11 19 2 0 0 0 0 12 20 2 0 0 0 0 12 23 1 0 0 0 0 13 28 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 23 28 1 0 0 0 0 24 26 1 0 0 0 0 24 39 1 0 0 0 0 25 27 1 0 0 0 0 25 40 1 0 0 0 0 26 27 2 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 M END > 45281130 > 1.2 > 1 19 33 82 17 89 38 63 69 9 43 91 46 84 50 18 51 92 55 32 72 8 65 28 86 3 76 90 21 70 56 48 4 75 87 53 54 67 78 80 41 5 85 73 61 27 10 34 49 88 20 29 31 93 30 64 12 60 16 24 15 77 83 13 62 42 22 59 11 95 45 68 57 26 81 58 25 35 36 66 79 6 71 94 47 7 37 74 44 23 14 2 40 52 39 > 38 1 1.5 10 -0.71 11 -0.64 12 -0.57 13 -0.8 14 0.28 15 0.28 16 0.28 17 0.54 18 0.37 19 0.41 2 -0.56 20 0.04 21 0.09 22 -0.01 23 0.43 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.72 3 -0.68 35 0.4 36 0.4 37 0.4 38 0.15 39 0.15 4 -0.68 40 0.15 41 0.15 42 0.15 43 0.37 44 0.37 5 -0.65 6 -0.65 7 -0.57 8 0.31 9 -0.82 > 6 > 17 1 11 donor 1 13 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 10 12 23 cation 3 8 12 20 cation 5 1 11 19 21 22 rings 5 2 14 15 16 17 rings 5 8 10 12 20 23 rings 6 21 22 24 25 26 27 rings > 28 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 02B2EF6A00000001 > 71.4696 > 89.152 > 10616163 171 18119530087772731561 11135926 11 18335973268633615676 12107183 9 18125167026739603785 12422481 6 18118656990084609072 12553582 1 18339068294880609886 12633257 1 18261380148751551906 12788726 201 17901391091443721154 13140716 1 18337385062394418347 13402501 40 18336543811603841402 13533116 47 18411981386607012417 1361 2 18339357582429809647 13785724 45 17983026556898233863 138480 1 18339081475971788750 14117953 113 18341891831987650758 14617045 38 18262808478675216013 14790565 3 17903080276137854500 14863182 85 18408323315727022492 15003188 3 18260838055275429371 151778 21 18339924925786102001 15250474 111 18199175360473653671 15420108 30 18124861602998174930 15848702 151 18339359665657123171 15927050 60 17979635968635257668 1813 80 16588021333897849053 1979834 28 18343013385387284458 19930381 70 18266737987541739263 21133410 32 16304073512877386850 21279426 13 18047183052221864085 21344244 181 18200335302797342812 23466295 7 17333095222251475230 23559900 14 18411134732024091609 3117164 225 18195826080831376537 314173 41 18262798454316174498 3421961 26 18410854326468078184 3493558 16 16839953305216959953 38695281 34 18267024053991288344 404807 14 17693103964091392627 460360 51 18264227828492144889 5104073 3 18336562585870951633 5265222 85 17904218253471498396 5309563 4 18124595284391924279 5326457 24 18129644410123625807 6443956 14 18337675208899530493 9709674 26 18261394507106660851 > 514.97 10.34 5.18 1.02 10.8 1.12 0.02 0.85 1.91 -7.28 -1.07 -0.14 0.19 0.79 > 1111.842 > 284.5 > 2 5 10 $$$$