24792808 -OEChem-04182402423D 45 48 0 0 0 0 0 0 0999 V2000 6.2324 1.2025 -2.7511 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3734 -2.4327 1.0697 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0953 -1.8914 2.2010 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2786 -3.8612 0.8591 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7967 3.6659 0.5061 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.8637 2.5157 2.1264 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2024 -1.7612 1.0396 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5946 -0.3323 0.5114 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6158 -1.3986 -2.5167 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1708 2.6602 0.9187 N 0 3 0 0 0 0 0 0 0 0 0 0 0.2833 -0.3064 1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0169 -2.0956 -0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0781 1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4773 -1.7378 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0436 -1.7102 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8259 0.3034 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7356 -0.4707 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9862 -2.2571 -1.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0833 -0.2989 -1.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1005 0.5249 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3543 0.4205 -0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5237 0.8220 1.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7807 0.8231 -2.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7982 1.6526 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1321 1.7975 -1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5805 1.0559 -1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7500 1.4574 1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2785 1.5744 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3115 -0.0688 2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0915 0.2806 0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6630 -1.5311 -1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9504 -3.1656 -0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7754 1.1644 1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0744 -0.4061 2.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8860 -2.3771 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0492 -1.9465 -0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5545 -3.1786 -2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7222 -1.5494 -3.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8322 0.4087 1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8070 0.0311 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1497 0.7360 2.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0409 0.9362 -3.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6742 2.6677 -1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2953 1.8582 2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2354 2.0716 -0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 2 15 1 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 38 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 37 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 39 1 0 0 0 0 21 26 1 0 0 0 0 21 40 1 0 0 0 0 22 27 2 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 25 43 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 M CHG 2 5 -1 10 1 M END > 24792808 > 0.8 > 1 53 88 72 43 35 99 46 74 16 21 95 77 101 58 69 94 93 32 89 75 67 52 64 44 87 85 63 11 17 34 36 73 66 100 40 10 71 51 83 70 31 57 84 62 78 45 3 96 54 37 97 90 91 14 68 55 56 23 98 79 2 48 76 41 5 60 49 26 29 27 86 47 4 92 65 38 6 15 18 12 50 20 59 9 39 28 8 13 30 80 42 81 82 25 61 7 24 33 22 19 > 36 1 -0.18 10 0.91 11 0.36 12 0.36 13 0.37 14 0.37 15 -0.06 16 0.1 18 -0.3 19 -0.15 2 1.5 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.13 25 -0.15 26 0.18 27 -0.15 28 -0.15 3 -0.65 37 0.15 38 0.27 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.52 6 -0.52 7 -0.85 8 -0.84 9 0.03 > 5.2 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 8 cation 1 9 cation 1 9 donor 5 9 15 17 18 19 rings 6 16 21 22 26 27 28 rings 6 17 19 20 23 24 25 rings 6 7 8 11 12 13 14 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 017A4EE800000001 > 80.8354 > 61.087 > 10291535 26 18268701873858273106 10319926 262 13551748461884893024 105312 117 18410014364341289030 11049842 53 17557685989578242567 11273773 118 17967825972396118406 11370993 144 13696686106396854168 11578080 2 18116460101385656574 1200032 147 17629498397366224689 12390115 104 18409455777710474707 13583140 156 14924213933087510508 13944108 23 17048805482768258745 13994607 96 18334575750567546305 14068700 675 17681544063307958519 14251764 38 18197772417938710800 14251764 75 17984989193960767425 14347329 18 18335704975090650224 14713325 29 18263367047725345299 14840074 17 18040439862571400053 14848178 5 13470690326424464820 14950920 106 13912315764247938468 15119646 57 18188506781621405220 15163728 17 18260275148635833854 15188451 53 10665232578643564513 15320291 9 16893126705181141532 15338160 23 17604729870424877673 15513586 35 17025734838230155268 16120349 67 18268728133599939928 16994733 274 16662857329958660567 17349148 13 11311772916815400124 1768 23 17822588156915418452 17780758 139 11386354929325824598 21033650 10 18272654579969716802 21401589 2 18187365415605381843 21756936 100 18409731763697798009 22393880 68 17418083347909735022 23559900 14 12823294598308693098 23569914 152 16912020812224380860 2838139 119 18272642420711541032 3027735 51 11815626242068249485 328310 18 18342741853334080552 3459 110 15357986688887773164 3552219 110 17243033503424229747 38570 142 18270130001986883356 392239 28 14779848077867312113 4098825 35 17775290438983848631 4258327 124 17458626761036440703 46194498 28 17201625886668168684 469060 322 16226051136740048771 484985 159 9655306916794953033 5104073 3 15575262333748452440 5219985 9 17317333044695336587 5283173 99 17988919024780272680 531348 171 17988924479299275694 57724786 102 18114743712089108370 58260988 647 11598846590272644029 5937810 71 17605574334970526748 6034566 193 18186523185424975085 633830 44 18195522602230688663 6431902 208 12319461004504379916 7288768 16 18187087217831169051 > 538.54 13.87 3.44 2.41 19.65 0.37 0.92 -12.99 3.68 -5.01 -1.05 -0.23 -0.44 -1.49 > 1154.507 > 300.2 > 2 5 10 $$$$