9938915 -OEChem-04172422173D 72 76 0 0 0 0 0 0 0999 V2000 -5.5073 -4.6270 0.3249 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.2571 -1.0378 -0.6082 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6280 2.1136 -0.8719 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3550 -1.8953 -2.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5967 -2.6848 2.4312 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5003 -1.0750 0.3122 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2865 -3.6500 0.2470 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3356 -2.0154 1.8292 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2787 -0.3595 -0.2052 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6913 1.0224 -0.3215 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1748 -0.0426 -0.1553 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3811 2.8113 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3265 1.7330 -0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9772 3.4795 1.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7225 2.2906 -0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3739 4.0340 0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3081 2.9616 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0082 2.2180 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3489 1.6617 -1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9849 1.0938 -0.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6314 -0.1689 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3476 0.7761 -0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5652 -1.2464 -0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9020 -2.0783 -1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1411 -1.4599 1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0637 0.6707 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7046 0.1046 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2705 0.7772 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7933 2.0377 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3748 1.9451 0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0506 -2.5014 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8115 -3.1199 -1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1862 -1.4414 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3857 -3.3315 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6335 0.5020 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7201 3.0761 0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5341 1.5475 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0866 2.8155 0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2764 -2.3556 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1414 -2.5893 -2.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8108 -1.9917 2.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2599 3.5857 -0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9602 1.3216 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3978 0.8990 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0307 2.7545 1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3251 4.2941 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3855 1.4821 -1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6742 3.0174 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3049 4.8618 0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7922 4.4465 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4909 2.2046 1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2781 3.4080 0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3681 2.9955 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1012 1.4327 0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2716 2.4477 -1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9482 0.8631 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9573 1.9785 -0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8846 -0.8193 1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6959 2.7447 0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0683 -3.7622 -1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2640 -1.6602 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9688 -1.6322 -1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3850 4.0690 0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6043 1.3846 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8058 3.6127 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7614 -2.2394 -3.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3832 -2.3958 -2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3316 -3.6650 -2.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6409 -0.9102 2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1505 -2.2853 3.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5890 -2.2507 1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3460 -4.2725 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 3 20 1 0 0 0 0 3 22 1 0 0 0 0 4 24 1 0 0 0 0 4 40 1 0 0 0 0 5 31 1 0 0 0 0 5 41 1 0 0 0 0 6 27 2 0 0 0 0 7 39 1 0 0 0 0 7 72 1 0 0 0 0 8 39 2 0 0 0 0 9 21 1 0 0 0 0 9 22 2 0 0 0 0 10 22 1 0 0 0 0 10 27 1 0 0 0 0 10 57 1 0 0 0 0 11 26 1 0 0 0 0 11 28 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 21 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 32 2 0 0 0 0 25 31 1 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 28 29 2 0 0 0 0 28 35 1 0 0 0 0 29 30 1 0 0 0 0 29 36 1 0 0 0 0 30 59 1 0 0 0 0 31 34 2 0 0 0 0 32 34 1 0 0 0 0 32 60 1 0 0 0 0 33 39 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 35 37 2 0 0 0 0 36 38 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 41 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 M END > 9938915 > 1.2 > 1 26 84 41 88 12 83 61 46 56 75 40 90 107 106 53 74 104 28 96 73 100 89 42 66 85 30 111 76 13 92 9 55 82 51 81 44 64 38 11 102 60 14 62 52 29 72 47 97 94 37 59 70 33 25 69 23 86 91 20 110 18 36 99 113 93 65 109 32 31 80 34 101 19 98 8 95 63 67 112 87 27 15 3 57 48 10 71 105 58 49 78 7 35 68 17 43 103 21 77 2 24 79 54 4 45 50 108 16 5 22 39 6 > 41 1 -0.18 10 -0.49 11 0.05 19 0.18 2 -0.18 20 -0.14 21 0.17 22 0.44 23 0.05 24 0.08 25 -0.15 26 -0.24 27 0.71 28 -0.15 3 -0.08 30 -0.15 31 0.08 32 -0.15 33 0.32 34 0.18 35 0.18 36 -0.15 37 -0.15 38 -0.15 39 0.66 4 -0.36 40 0.28 41 0.28 5 -0.36 57 0.37 58 0.15 59 0.15 6 -0.57 60 0.15 63 0.15 64 0.15 65 0.15 7 -0.65 72 0.5 8 -0.57 9 -0.57 > 12.2 > 13 1 10 donor 1 11 cation 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 39 anion 5 11 26 28 29 30 rings 5 3 9 20 21 22 rings 6 12 13 14 15 16 17 rings 6 23 24 25 31 32 34 rings 6 28 29 35 36 37 38 rings > 41 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0097A7E300000001 > 106.8397 > 66.126 > 10050765 1 18410572873245947642 10580692 12 18409730689866614841 11103572 155 18334295349148498562 12522641 33 18198902523214089717 12539765 74 17560241298083416269 13540713 5 17824841150656308677 13782708 43 18187355529445507162 14118638 360 18336539517068997014 14394314 77 18334293180000096716 15064986 266 18413107281517060303 15064986 96 18202010884633379494 15361156 5 17895486881532571324 15439362 3 18126570008103071933 19301679 30 18192440886208417019 21781055 127 17130707175991033128 2747138 104 18118405287604532922 335507 130 18266741475830566132 4073 2 18335420192698873976 4938544 92 18411141363870392929 5028188 123 18337681901619511156 5104073 3 18261106370777943274 6009941 240 18333454244043489521 6086070 43 17131540726064211865 6698420 124 18268717113136092345 > 807.06 27.08 5.62 1.65 28.06 1.68 -0.01 -16.81 -5.6 -10.31 -0.93 -2.63 1.54 0.9 > 1719.698 > 455.4 > 2 5 10 $$$$