441071 -OEChem-04252400303D 47 53 0 1 0 0 0 0 0999 V2000 -2.5993 2.1341 0.4554 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9412 3.3988 0.3800 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4213 -2.6185 0.3746 N 0 0 1 0 0 0 0 0 0 0 0 0 1.1208 1.2175 0.3841 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4693 -1.1274 0.3492 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0618 0.3421 0.3867 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3556 -2.0939 -0.5239 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8885 0.8281 -0.8154 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8239 -0.2572 -1.3686 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9222 -1.4346 -1.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -1.7957 1.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9222 -0.9052 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0888 -2.2635 1.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4825 2.2078 -0.4406 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8663 -0.7424 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7826 -2.2027 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2671 0.4489 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4356 3.1049 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0085 2.5971 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7639 0.0877 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8839 -1.8532 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7744 1.5537 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5678 0.8790 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1963 -1.4304 -0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5356 -0.0750 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6115 0.5320 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2554 -2.9530 -0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1910 1.0465 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3277 0.1174 -2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4896 -2.1636 -2.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 -1.0927 -2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5896 -1.1235 2.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0224 -2.6636 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2132 -3.1257 2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7206 -1.4545 2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8117 2.7223 -1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4838 -2.4530 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1114 -2.8068 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 3.3155 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4078 4.0719 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4839 -0.2923 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6347 -2.9066 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8933 1.7884 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6291 1.9980 0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8553 1.9213 -0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9633 -2.1580 -0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5624 0.2365 -0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 22 1 0 0 0 0 2 19 2 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 17 1 0 0 0 0 12 21 2 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 23 2 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 441071 > 0.6 > 1 > 27 1 -0.56 12 -0.14 13 0.27 14 0.28 15 -0.28 16 0.41 17 0.12 18 0.06 19 0.57 2 -0.57 20 -0.29 21 -0.15 22 0.42 23 -0.15 24 -0.15 25 -0.15 3 -0.81 4 -0.48 41 0.15 42 0.15 45 0.15 46 0.15 47 0.15 5 0.14 6 0.3 7 0.27 9 0.14 > 1.4 > 10 1 1 acceptor 1 2 acceptor 1 3 cation 5 3 5 7 11 13 rings 5 4 5 6 12 17 rings 6 12 17 21 23 24 25 rings 6 3 7 9 10 15 16 rings 6 4 6 8 14 18 19 rings 6 5 6 7 8 9 10 rings 7 1 8 9 14 15 20 22 rings > 25 > 6 > 0 > 0 > 0 > 0 > 1 > 1 > 0006BAEF00000001 > 105.1841 > 52.967 > 10675989 125 16676958303780680693 10863032 1 18341332206127750631 10948715 1 18192998114890301507 10967382 1 18339641122794672524 1100329 8 18411985736892178481 11680986 33 18192995052425736185 12011746 2 18337388241329698045 12035758 1 18409736187413925496 12156800 1 16969214245171654348 12553582 1 18411971451830484164 12788726 201 18267871571434718336 13027679 85 18337112370974007077 13140716 1 18121489413314746328 14223421 5 18049723215622395889 14251751 93 18122622752004491300 14787075 74 18260836977317583743 14790565 3 18123760755061518105 15209289 33 18407761434560620081 16945 1 18268696354783144798 17492 54 18336543811608940917 19591789 44 18195247702484489029 19930381 70 17114940548647892031 20691752 17 18042107895051610157 20775438 99 16978377790438387583 20905425 154 17549541808071144543 22802520 49 18265614479672698138 2334 1 17689143934817641236 23402539 116 18341323393340052142 23419403 2 17683507799749178903 23558518 356 18190456258560342297 23559900 14 18412542086245165494 238 59 16682273918461219967 2748010 2 17832698354941678756 335352 9 18339923718768468852 34934 24 18340196397778770348 350125 39 18410299138011164525 4340502 62 17242752883240878553 70251023 43 17983278602691168943 7226269 152 18262785295174598696 81228 2 18411420579678676776 90525 40 18056190276581374133 9709674 26 18341336609086518198 9981440 41 17478307091329358992 > 492.79 6.14 3.57 1.19 3.33 1.77 0.06 -0.11 -0.92 -0.6 0.75 -0.31 -0.68 0.3 > 1134.734 > 249.4 > 2 5 10 $$$$