11431204 -OEChem-09272321093D 54 58 0 1 0 0 0 0 0999 V2000 2.0028 -0.2028 0.5173 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3493 -2.7268 -0.8221 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7310 -3.2229 -2.0764 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3549 -0.0188 -0.7347 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7562 2.9883 -1.0746 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3374 2.9524 1.2106 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4021 -0.7045 2.7204 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4314 0.6766 1.7939 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9390 2.5014 -2.5631 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2545 -0.9122 0.5169 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3895 -1.7345 -0.7752 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3443 0.1215 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7107 -2.4937 -0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9516 -0.9851 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1194 -2.2126 -0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3313 -0.5008 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5550 1.0920 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4452 -1.2610 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1377 0.1030 1.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0056 -2.9796 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2768 -2.5017 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8041 -0.7545 0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 2.0446 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 1.0555 2.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3537 2.0264 1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4326 -1.0164 1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6182 0.4917 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3728 0.2964 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7953 -0.4911 1.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6551 0.8396 0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1434 1.2332 -1.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4238 1.7776 -1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1778 1.5812 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9024 2.9374 -2.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2386 -1.5879 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2661 -1.1112 -1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8030 -3.2162 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5798 -1.8304 -0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 0.4639 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9036 1.0687 -1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9852 -0.6475 2.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1283 -3.9433 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1364 -3.1059 -0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7536 1.0298 2.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6842 -2.5827 -2.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 -1.6019 2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5528 1.3837 -2.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1745 2.0115 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7817 2.7852 2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2012 3.7569 -2.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8558 3.1141 -1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0374 2.0085 -2.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2810 1.1313 1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2843 2.5367 -3.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 13 1 0 0 0 0 3 45 1 0 0 0 0 4 22 1 0 0 0 0 4 27 1 0 0 0 0 5 23 1 0 0 0 0 5 34 1 0 0 0 0 6 25 1 0 0 0 0 6 49 1 0 0 0 0 7 29 2 0 0 0 0 8 30 1 0 0 0 0 8 53 1 0 0 0 0 9 32 1 0 0 0 0 9 54 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 39 1 0 0 0 0 17 23 1 0 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 24 2 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 26 2 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 26 29 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 31 2 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 47 1 0 0 0 0 32 33 2 0 0 0 0 33 48 1 0 0 0 0 34 50 1 0 0 0 0 34 51 1 0 0 0 0 34 52 1 0 0 0 0 M END > 11431204 > 0.8 > 10 17 46 50 41 53 44 23 47 34 16 43 51 39 31 1 15 32 4 42 13 24 52 30 11 45 25 22 38 9 2 37 12 14 48 21 27 5 29 6 33 8 19 49 3 36 40 28 7 20 35 26 18 > 47 1 -0.36 10 0.42 11 0.28 12 -0.14 13 0.28 14 0.08 15 0.08 16 -0.15 17 -0.15 18 0.03 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.05 23 0.08 24 -0.15 25 0.08 26 -0.14 27 0.08 28 0.09 29 0.47 3 -0.68 30 0.08 31 -0.15 32 0.08 33 -0.15 34 0.28 39 0.15 4 -0.16 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.4 46 0.15 47 0.15 48 0.15 49 0.45 5 -0.36 53 0.45 54 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.53 > 4.8 > 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 1 9 donor 6 1 2 10 11 14 15 rings 6 12 17 19 23 24 25 rings 6 14 15 16 18 20 21 rings 6 27 28 30 31 32 33 rings 6 4 22 26 27 28 29 rings > 34 > 2 > 0 > 0 > 0 > 0 > 1 > 36 > 00AE6D240000000A > 119.6601 > 76.202 > 10 15 18040718082363014601 10319926 262 17168151118001214891 10554248 39 17917992733069342238 10816530 90 18187373142853272332 10883706 17 12823297918603204540 11505856 67 17618506919110426214 11578821 258 17767955799945307888 11621639 179 18336270158992244260 12422481 6 17894905269845931484 12661589 4 11527943448535094260 12975358 362 18261969461716324781 13878862 14 18272359833554637158 14118638 360 18060132197909249199 14294032 229 18268713994509553718 15183329 4 15698002924688795507 15326921 28 15359359855448539413 15328684 2 15140687947191175509 15968369 153 18334852788622229317 17134984 74 12175622902265175388 18393751 57 18333453136690980771 19302320 297 18040999591916644564 20691028 202 18271534121781111777 21033648 144 18273211993863482407 21033648 29 18187366498190750399 21814621 53 17458905938094690041 21859007 373 18042114367540731118 23081809 10 16773795862230256299 23559900 14 17388269940073864983 2748736 6 18342168981631561673 312425 54 16081361951596028736 3918712 181 18131345358464131744 397830 11 18187376462404101371 4408954 64 17025691700417131896 44317340 157 18202570565879610334 44880568 143 18336824175033465869 49967989 163 15697421352496080189 504579 68 16845575296546900230 504843 32 18270674381104013431 5109719 28 18186812391326961537 5364581 5 17749680713435116645 6608658 132 16558756685336829465 6697151 62 17981324491382467534 6698420 124 18267596706982259265 6898599 12 17702376432741116150 9962374 69 18130500821807009198 > 646.88 22.65 3.54 2.08 12.85 0.15 0.11 -20.25 2.69 -5.52 -2.29 0.8 -0.65 3.4 > 1447.64 > 340.4 > 2 5 10 $$$$