9676 -OEChem-04242400103D 55 59 0 1 0 0 0 0 0999 V2000 -5.4479 1.2077 -0.4062 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9496 0.9697 0.3168 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5804 -0.3635 0.1543 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4094 -0.6975 0.3145 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0589 0.5810 -0.2574 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9867 -0.9393 -0.2105 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0952 0.2859 0.1643 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3964 0.1038 -0.3055 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4904 0.4743 0.3544 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2013 1.7786 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 1.6314 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9325 -1.2575 0.2929 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4655 -1.7718 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3989 -2.2381 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8099 -1.0402 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0472 -2.4548 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2722 1.2843 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1594 0.5826 -1.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 0.1125 -1.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4116 -1.5566 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6299 0.9466 1.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7218 0.9586 0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2457 -0.3449 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8346 1.7470 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3190 -0.5923 1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0237 -1.0497 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 0.3184 1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2005 1.8726 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6167 2.7143 -0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6828 1.7551 -1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1721 2.4666 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 -1.1559 1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3737 -2.6003 0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3869 -2.1923 -0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9953 -3.0975 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4478 -2.2209 1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4676 -1.2710 -0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3238 -1.4063 1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3593 0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0858 -2.6478 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9836 1.4998 1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0997 2.1993 -0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5895 1.5254 -2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1883 0.4787 -2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7864 -0.2294 -2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1761 1.0718 -2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5255 -0.0394 -2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8887 -0.6670 -2.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4935 -1.8976 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7836 -2.3695 0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4558 2.0255 1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6545 0.7849 2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9510 0.4307 2.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6019 0.7570 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 2.8058 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 54 1 0 0 0 0 2 3 1 0 0 0 0 2 24 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 25 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 22 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 55 1 0 0 0 0 M END > 9676 > 0.6 > 1 > 11 1 -0.68 17 0.18 2 -0.02 20 0.18 22 -0.18 23 0.11 24 -0.01 3 -0.41 54 0.4 55 0.15 9 0.28 > 1.8 > 8 1 1 acceptor 1 1 donor 1 3 acceptor 5 2 3 22 23 24 rings 5 4 5 9 13 15 rings 6 4 5 6 7 10 11 rings 6 6 7 8 12 14 16 rings 6 8 12 17 20 22 23 rings > 24 > 7 > 0 > 0 > 0 > 0 > 1 > 1 > 000025CC00000001 > 85.9036 > 40.779 > 10 15 18040436611370346648 10366900 7 17489580152394356001 10411042 1 17545883092947099298 10906281 52 18270983317942605068 11132069 177 18259708900057429447 11578080 2 16807839945892035455 11595378 159 17095507475375216556 12011746 2 18411140234357135276 12107183 9 17763747585584442970 12236239 1 17703790305772537297 12403259 415 18260547779841969220 12403814 3 17675925396276442205 12633257 1 18410563012085185616 12788726 201 16988289651227707241 13140716 1 18192157203048446913 13224815 77 18410575072005153795 13402501 40 18409729581727882304 13533116 47 17386278793071286410 13675066 3 17967256386085254347 14341114 176 18410579470178272000 14341114 328 18202002118399256592 14787075 74 18340483456181246010 14790565 3 18411705421524820256 15163728 17 15193620559130295721 15188451 53 15430327992055390515 15196674 1 18410292514517453458 15536298 74 18412829057872965606 15788980 27 17675926499386893045 1601671 61 18335138704874041716 17349148 13 17603872208263120924 17980427 23 17968381254983668949 1813 80 16805323288709506542 19489759 90 16081081571967794661 200 152 17917708011112802849 21033648 144 18199453528146438532 21033648 29 18188191161507205964 21236236 1 18340204202045882379 21267235 1 18409456898633882298 21279426 13 18339643326682627374 21421861 104 18042965367865645210 22182313 1 17895751773128693655 23227448 37 18270397312383290566 23402539 116 18343014523258134165 23557571 272 18129948991296452807 23559900 14 18413388722856887430 296302 2 18272371966499599071 335352 9 18411136936096779534 34797466 226 16343428409140584584 34934 24 18411132507668908007 350125 39 18409449185437043108 351380 180 18413669132180373408 3545911 37 18408323280570276660 3633792 109 18268142077476691013 3680242 22 18336544924364030722 392239 28 18411703192204497064 4214541 1 18410011052388468081 4325135 7 18201997772340941055 474 4 18342176678418457048 474229 33 18410291436559770370 5104073 3 18409730655480548890 542803 24 17489872630644794536 5486654 2 18411703213895448556 59755656 215 18336549322215557446 633830 44 18131354076867206286 9709674 26 18410580582337931494 > 477.19 11.8 2.15 1.09 4.02 0.7 0.29 -3.31 -2.11 0.17 -0.2 -0.85 -0.25 0.18 > 1037.372 > 260.7 > 2 5 10 $$$$