16189614 -OEChem-04262402003D 60 62 0 0 0 0 0 0 0999 V2000 -1.8683 2.5267 -0.5541 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 2.3787 1.6922 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2057 -2.2458 0.2579 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4102 2.0127 0.3081 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8769 0.0549 0.7783 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 0.4656 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4774 -0.2869 1.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0815 0.4460 -0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2226 -0.2404 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9209 0.1660 1.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 0.8730 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4173 1.8985 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3375 -0.2221 0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2186 0.4364 1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5731 -0.9166 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 -0.1048 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2982 3.8794 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2233 -1.4282 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3335 0.7175 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7431 -2.2849 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5463 -0.1913 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 -1.9293 -0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3210 0.2164 -0.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8863 -2.9274 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6897 -0.8339 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7660 4.4321 -1.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2598 -1.1069 -1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8596 -2.2018 -0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2230 -3.5834 -0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 -1.3664 1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 -0.1478 2.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 1.0889 -1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1718 -0.5702 -1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9871 -1.2816 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5834 0.2169 -1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8914 1.1917 2.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2397 -0.4790 2.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 0.7641 -1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4387 1.9384 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6194 0.7972 1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0437 -0.7257 1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2847 1.5238 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4310 0.0037 2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1217 3.9056 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4631 4.4798 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9910 -2.8617 0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4238 0.8746 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2297 -2.9449 -1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1437 0.8456 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0186 -3.9927 0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4471 -0.2692 -1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1029 5.4672 -1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5892 3.8299 -2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9582 4.3945 -2.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0293 -1.4961 -2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7496 -2.7023 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2017 2.4244 -0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1002 -4.1346 0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3428 -4.0890 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1242 -3.6122 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 12 2 0 0 0 0 3 18 1 0 0 0 0 3 29 1 0 0 0 0 4 19 1 0 0 0 0 4 57 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 13 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 26 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 46 1 0 0 0 0 21 25 2 0 0 0 0 21 47 1 0 0 0 0 22 27 1 0 0 0 0 22 48 1 0 0 0 0 23 27 2 0 0 0 0 23 49 1 0 0 0 0 24 28 2 0 0 0 0 24 50 1 0 0 0 0 25 28 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 M END > 16189614 > 1 > 1 114 104 109 70 92 26 42 39 122 113 98 115 76 49 31 79 124 125 60 30 97 107 118 21 22 58 67 131 117 110 35 20 91 53 61 72 85 48 62 37 96 87 90 102 65 71 105 32 27 81 34 47 40 12 99 16 130 25 80 75 84 52 64 33 88 77 127 106 100 41 121 129 24 123 43 93 2 69 3 66 36 51 78 82 54 120 38 50 112 28 89 5 126 83 94 63 13 46 59 108 116 23 128 74 111 103 55 44 86 19 11 73 29 10 68 101 15 56 14 18 57 17 4 95 9 6 119 45 8 7 > 34 1 -0.43 10 0.27 11 0.27 12 0.66 13 0.14 14 0.41 15 -0.14 16 -0.14 17 0.28 18 0.08 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 4 -0.53 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 55 0.15 56 0.15 57 0.45 6 0.06 > 10.2 > 7 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 6 15 20 21 24 25 28 rings 6 16 18 19 22 23 27 rings 6 5 6 7 8 10 11 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00F708AE00000001 > 80.3825 > 35.522 > 10692045 39 9150909281482989752 11445158 3 17131547348883332577 11497681 19 18272654575590171886 117089 54 17344084978627127950 12516196 113 18336542824156579827 12633257 1 15482388759397236507 12788726 201 18186794769107489665 13540713 5 17460580433926616521 1361 2 18336830904787775450 13617811 41 18261392286165418332 13673619 4 18060703904857134666 13690498 29 18271806787532004678 13782708 43 17917993875483072479 14068700 675 18187079581068521949 14068700 686 18410571786444966652 14251764 30 18060419157395211267 14347332 77 18338514145014510578 14556957 393 17895208700579571149 14840074 17 17989204867327494423 15082195 135 17894926139571804462 15131766 46 15408329006040439497 15183329 4 16515680065891551119 15198563 99 18333729088123868005 15238133 3 9511462238818829170 15276724 80 18337672997729981453 15348495 7 10159689214066856983 16994733 274 14707473777794698709 17492 89 18270401564744005990 20715895 44 11530476736009963590 21424621 283 8430332246298565279 21583282 1 18051696838715517948 22393880 68 18268154158987488542 23522609 53 17344097244367448760 23559900 14 18337670935623570073 25147074 1 17242159167856298720 283562 15 18333730196003188625 2838139 119 11458421379550043035 3004659 81 18114178683171101055 3117164 225 10231746803719984126 4046055 25 18334856143381668005 4058900 60 17405425499701031673 437815 12 18271522091883540539 46194498 28 18272654563191001796 465052 167 17418379120658598270 497634 4 18130516249007094313 54039377 194 17346610634593316158 57724786 102 11527650991496202330 59755656 215 18409728482211668190 59755656 520 17983299218913984801 7237137 82 17822563929004622269 7399639 24 18268694152024435704 > 568.35 17.33 4.06 1.35 1.35 2.93 -0.21 -11.95 6.22 3.93 1.42 -0.27 0.5 1.16 > 1199.564 > 317.6 > 2 5 10 $$$$