25102684 -OEChem-04232402593D 56 57 0 0 0 0 0 0 0999 V2000 -3.4085 1.6701 0.0687 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7258 -2.5372 -0.4093 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0436 -1.3205 0.0923 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6298 -1.9877 0.7621 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5525 3.7740 0.6208 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7779 0.6530 0.0465 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6763 -3.5334 0.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9347 2.0092 -0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5747 -0.8608 0.1315 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6654 4.3159 -0.6129 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2364 -0.3233 0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0223 3.5988 -0.1392 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8528 0.8830 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0566 -0.2984 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7091 -0.0148 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0835 2.0245 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3375 0.8832 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5625 -1.6478 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4956 3.3914 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2366 -0.4838 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 -1.7044 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3259 -1.8127 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1212 -3.9130 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9327 -0.8195 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4077 -2.6930 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5473 -0.4358 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9669 -2.3302 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7111 -2.1964 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8508 0.0607 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9332 5.7324 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0710 -4.7196 -1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6562 1.0172 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1725 1.1158 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6451 2.5029 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7524 0.0168 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7592 1.7617 -0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6970 0.8671 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7907 -1.8542 0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5388 -2.2758 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5549 -2.3160 -0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8293 3.9659 -1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0865 -4.0075 -0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2161 -4.2747 0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2573 -3.7691 0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 0.2857 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5448 -2.8939 0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9416 1.1375 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3977 5.9228 -1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9834 6.2684 -0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6018 6.0599 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9533 -4.3557 -2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0958 -4.6153 -0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3406 -5.7789 -1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9689 -1.0301 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5543 0.6387 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5508 0.5512 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 18 1 0 0 0 0 2 23 1 0 0 0 0 3 21 1 0 0 0 0 3 27 1 0 0 0 0 4 18 2 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 27 2 0 0 0 0 8 32 2 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 9 38 1 0 0 0 0 10 19 1 0 0 0 0 10 30 1 0 0 0 0 10 41 1 0 0 0 0 11 24 1 0 0 0 0 11 32 1 0 0 0 0 11 54 1 0 0 0 0 12 34 3 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 20 21 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 23 31 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 28 1 0 0 0 0 25 44 1 0 0 0 0 26 29 2 0 0 0 0 26 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > 25102684 > 1.2 > 1 20 7 21 12 6 5 15 8 14 13 17 19 2 16 9 11 22 10 3 18 4 > 40 1 -0.08 10 -0.73 11 -0.55 12 -0.56 13 -0.18 14 -0.09 15 0.1 16 -0.05 17 0.18 18 0.81 19 0.71 2 -0.43 20 0.57 21 0.34 22 0.09 23 0.28 24 0.12 25 -0.15 26 -0.15 27 0.63 28 -0.15 29 -0.15 3 -0.43 30 0.3 32 0.57 33 0.26 34 0.36 38 0.37 4 -0.57 41 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 54 0.37 6 -0.57 7 -0.57 8 -0.57 9 -0.49 > 14 > 11 1 10 donor 1 11 donor 1 12 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 1 13 14 15 16 rings 6 22 24 25 26 28 29 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 27 > 017F095C00000001 > 81.6131 > 55.825 > 10050765 1 18338797806130581610 10280341 67 18271793654514375192 10411042 1 18123468548138018791 10625338 131 18410285888411817792 11297010 23 16971378948493317687 12013929 29 17909548354840531480 12133447 93 18338811048485018180 13726171 33 18341056199324819163 14394314 77 18410297982370335840 15347591 1 18338234869330899234 15400415 2 18269271253937483371 1577012 14 18409726275379004938 16989713 51 17559666429374352071 16994733 274 18260266322462099720 17686467 74 18041281062386507515 18608769 82 18412823620781823250 19053607 189 18339912750207991770 19304144 158 18343019999942992222 21130935 74 18187647955850962154 21298829 104 18408606959746672084 21585482 111 18263082124623320308 24771293 8 18261113002471348316 335507 130 18337113474501313050 4073 2 18333455322033204451 4625314 4 18341333293598891678 5265222 85 18342458119637400523 5937810 71 18059585654409028512 636775 72 18408324384657109304 68570916 9 18407757036978982114 99344 41 18408605868613904284 > 642.54 30.19 6.44 0.7 61.63 4.01 -0.05 25.44 0.08 -10 -1.7 -0.51 -0.09 -0.67 > 1335.264 > 363.7 > 2 5 10 $$$$