776924 -OEChem-04262421073D 46 48 0 0 0 0 0 0 0999 V2000 -1.5709 -0.8919 1.6145 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6436 -2.3208 1.3952 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8729 -0.3205 2.9098 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8063 1.1371 0.2452 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5094 -0.0916 0.4184 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4003 1.3974 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4644 -0.7148 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7653 2.0053 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6732 -0.3282 -1.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0825 2.1820 -1.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5894 1.0974 -2.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0456 -0.3564 1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8405 -1.0652 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4977 0.8202 1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1268 -0.5687 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5729 0.6197 0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7626 1.3085 1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3944 -2.2536 -0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9290 -1.2751 -0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2048 -2.9425 -1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4697 -2.4542 -1.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8455 2.4455 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0761 2.5706 -1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6335 1.7432 -0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1252 1.7503 1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5132 -1.8029 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5371 -0.4502 -1.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8242 2.9959 0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5529 1.4021 0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6095 -0.4843 -1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6967 -1.0056 -2.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6702 3.1410 -1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1711 2.2784 -1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1898 1.1647 -3.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5591 1.3193 -2.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0984 1.3779 2.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1086 2.2217 1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5724 -2.7105 -0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9218 -0.9204 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8445 -3.8529 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0985 -2.9891 -2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9527 2.6407 -0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8901 3.1815 0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1442 3.5697 -1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9832 2.3782 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0529 1.8304 -1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 4 16 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 17 2 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > 776924 > 0.8 > 2 16 30 37 39 21 36 40 14 19 34 32 41 24 15 6 22 8 26 9 28 23 11 5 38 27 35 12 25 18 17 3 31 1 10 13 20 4 7 33 29 > 22 1 1.45 12 -0.01 14 -0.15 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 0.28 3 -0.65 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 5 -0.85 6 0.36 7 0.36 > 5.4 > 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 12 13 14 15 16 17 rings 6 13 15 18 19 20 21 rings 7 5 6 7 8 9 10 11 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000BDADC00000002 > 67.5585 > 30.492 > 10498660 4 17896587406925636213 105312 117 18266746951475934268 11221954 11 18186521033271923516 11578080 2 17970094217075168582 11640471 11 16153694415272510875 11725454 13 18041263457152024372 12035759 4 17132120117241794510 12160290 23 17411896572332874698 12553582 1 17555198864511927630 13103583 49 10665497462182560933 13134695 92 17029911539332929883 13383661 66 16125838468202499967 13583140 156 17894912979586436738 13965767 371 14853261279231281628 14178342 30 14634865396549604960 14508225 48 17622745124145061590 14713325 29 18118975925311822538 15163728 17 17967545596588332892 15209294 21 15430583074231414384 15664445 248 15832195158544142485 16945 1 17912673240333112322 17349148 13 18059568054086366058 18186145 218 18189617138204600923 18981168 100 18114482096745541399 21033648 29 15430856757668023692 21731516 1 14333114300331101139 22393880 68 17418364814011999388 22907989 373 17979354492735101740 22956985 138 14431113002762591816 23114952 82 18340778031072031532 23557571 272 17824551991666067603 23559900 14 18339643335552390266 238 59 18129931368823623452 26353 1 17554065242337471494 2748010 2 18057907868790440650 2838139 119 18114455769140187260 3472631 163 17749652035801234565 4280585 95 17342100299930010334 46194498 28 18268143159080469437 474 4 18334566915524809357 57527585 21 18409729608036321949 633830 44 18192991522458776793 9981440 41 18263069050130201242 > 454.59 8.01 3.17 2.21 0.56 0.44 -0.47 -6.85 4.86 2.39 1.26 -1.57 0.09 0.93 > 951.491 > 256 > 2 5 10 $$$$