24894028 -OEChem-04262412163D 68 72 0 1 0 0 0 0 0999 V2000 -1.5350 3.9983 0.0012 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1748 -4.7673 -0.5858 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 4.1750 -0.1573 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6753 4.8505 -0.8542 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8210 -0.4758 -2.6722 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2965 -1.0620 0.0208 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.0883 2.3966 -0.1175 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5554 -0.5402 -0.4534 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9098 -2.3504 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8183 -1.1770 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2023 0.1697 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9086 1.3319 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8090 -0.0088 0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3395 1.3977 0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3605 -2.3826 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1196 -3.5038 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1202 0.5434 -0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1637 1.9431 -0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9621 -3.7670 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8454 -4.8259 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7244 -2.2326 1.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2895 -0.1696 -0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8591 -2.5533 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4496 -1.4137 1.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7746 -1.2867 -0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4046 -0.1705 0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3217 2.6604 -0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4534 0.5369 -1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6740 -0.2010 -1.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1949 4.5094 1.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4670 1.9299 -1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7261 -3.5128 2.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5642 5.9583 1.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9031 -2.5108 1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4363 -1.7935 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4806 -1.5873 1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4719 -0.2046 1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9025 0.0203 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5069 2.0944 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 1.7211 -0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3881 -2.1490 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9920 -1.6516 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1208 -3.6228 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0187 -3.3458 -1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0486 -4.0033 1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9680 -3.8067 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3207 -5.6321 -0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8796 -5.0890 0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5907 -1.6297 1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2840 -1.2565 -0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0589 -3.2419 -0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8112 -3.0609 -0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4016 -1.1152 2.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5658 -2.0327 1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6261 -0.6274 -0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8118 -1.5504 -1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4742 0.3709 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2290 0.5083 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3797 3.7405 -0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7717 3.8555 2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1275 4.3500 1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3796 2.4686 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6602 -3.2812 3.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6479 -4.0807 2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8800 -4.1582 2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 6.6204 1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6298 6.1304 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3455 6.2484 2.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 30 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 5 29 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 29 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 27 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 32 1 0 0 0 0 21 49 1 0 0 0 0 22 28 2 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 31 2 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 30 33 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 M END > 24894028 > 1 > 1 29 36 53 17 38 58 39 19 9 50 20 31 54 22 52 6 49 21 35 23 46 16 42 37 47 3 41 32 48 11 51 26 40 25 45 55 56 43 7 15 24 33 5 27 44 12 30 13 14 34 28 18 2 8 4 10 57 > 28 1 1.18 10 0.45 11 -0.18 12 -0.33 13 0.27 14 0.18 18 -0.15 19 0.28 2 -0.56 20 0.28 22 -0.15 25 0.3 26 0.3 27 -0.15 28 0.09 29 0.54 3 -0.65 30 0.11 31 -0.15 4 -0.65 5 -0.57 50 0.15 59 0.15 6 -0.81 62 0.15 7 0.32 8 -0.66 9 0.27 > 8.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 5 7 11 12 17 18 rings 6 17 18 22 27 28 31 rings 6 2 9 15 16 19 20 rings 6 6 10 11 12 13 14 rings 6 8 21 23 24 25 26 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 017BDA4C00000001 > 81.9973 > 50.946 > 10074138 170 18199189490726062641 10319926 262 18055628409793297442 10411042 1 18339932635416052311 10622 236 18113613469917984682 11049842 53 17544787546042402550 11135609 149 17908680055077686647 11136131 41 17333639982981396751 11399510 152 18055886893873806170 12107183 9 18197518379729486691 12342043 65 17130172865323004614 12788726 201 18336283283171661528 131258 38 17903912602155475126 13140716 1 18342184387869351285 13782708 43 17846782863145523190 13955234 65 17549270680293148721 14068700 675 18333725836548293610 14394314 77 18337111262925276947 14784336 7 18261108637946364058 14844126 61 18262802848041494345 14904385 45 18117004488511796851 14910700 183 17550096409078401240 15042514 8 18412268328686408519 15250474 111 18115867413279053330 15320294 125 17971194720640202646 15324884 4 17273708546478427268 16728300 4 17678468450417526601 16758388 162 18267033920406978491 16992752 21 18338528525377349550 19319366 153 17684940489322416590 21033648 29 17129569143487809840 21703447 108 18267582592934149416 23559900 14 18054509377555141243 32027 91 18123743412880044535 3383291 50 18196093244745006353 3504750 166 18191297183324399154 3886686 26 17835233450941263354 4017518 198 17398378737977691566 4144715 1 18128534865589077608 463206 1 18188492504986998875 50080093 196 17679011604619716138 5104073 3 18058462044014484435 59025328 239 16949997033304108694 6058803 2 18188508886624950436 613672 6 18272651277029305063 6201320 77 16880226500888356971 6679774 75 17105969130723795538 6691757 9 18050842213675523760 6695519 79 16252250591980757019 6697151 62 18127113385748302247 7970288 3 18336262426837768266 79837 15 18124883347953598017 9981440 41 17834120741010875473 > 644.55 13.61 8.09 1.68 11.3 5.25 0.36 -21.98 2.94 -12.18 2.9 2.84 0.31 -3.65 > 1366.32 > 363.4 > 2 5 10 $$$$