6438437 -OEChem-04182410153D 75 80 0 1 0 0 0 0 0999 V2000 -0.7683 3.2177 -1.9117 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0675 1.6762 2.5255 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5329 -1.3182 1.8595 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3552 -3.2615 -1.7391 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9636 -3.5182 -1.0341 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9255 1.1199 1.2645 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9956 -0.7102 2.1798 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 2.7296 -1.4564 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6806 2.8385 -0.5354 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9494 0.3480 -0.7365 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8533 1.3461 -1.9309 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1917 0.5506 0.3453 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3234 1.5233 -0.1595 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2660 0.4194 0.0598 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5504 3.7751 -1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5701 1.1977 1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0495 1.3089 -2.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7721 -0.8166 0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5065 1.6719 0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8255 -0.9624 0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7662 1.8321 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6579 -1.5182 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2507 -0.8838 0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9650 1.9038 1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3934 -0.9464 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6269 -0.7400 2.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7016 -2.1973 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1330 1.0102 0.7713 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4907 -0.8342 0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6242 -1.0868 -1.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6992 -2.7669 -0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7319 -0.4476 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3275 1.1638 1.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8125 -0.8556 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1586 -2.6695 -0.2345 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6112 -1.2286 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9409 -1.1097 -1.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0168 -0.9957 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8634 -0.7657 -1.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6924 3.6029 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8685 -0.6490 -1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0104 0.9893 -2.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 1.0833 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0273 1.0183 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 4.7060 -0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3778 3.4454 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9498 4.0225 -2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 1.8964 -3.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9645 1.7168 -2.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 0.2810 -3.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6209 1.4899 1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3313 1.6112 1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8005 -1.5981 -0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2160 -1.4712 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9521 1.9096 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4911 -1.3690 -1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6853 1.6391 2.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3053 2.9469 1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0618 -0.6551 3.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9204 -2.2634 1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4631 1.3733 -0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5614 -0.6114 3.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7971 -1.1744 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4998 -0.8942 1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6584 2.2074 1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1759 0.5579 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0761 0.8534 2.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6507 -0.7668 1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2475 -3.0189 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1248 -1.2170 -2.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0314 -1.0157 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0133 -1.0153 -2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0091 0.3120 -1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7558 -1.2542 -2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6916 -4.4343 -0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 16 2 0 0 0 0 3 18 2 0 0 0 0 4 31 2 0 0 0 0 5 35 1 0 0 0 0 5 75 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 51 1 0 0 0 0 7 26 1 0 0 0 0 7 29 1 0 0 0 0 7 62 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 41 1 0 0 0 0 11 17 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 43 1 0 0 0 0 14 20 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 52 1 0 0 0 0 20 23 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 24 1 0 0 0 0 21 55 1 0 0 0 0 22 27 2 0 0 0 0 22 56 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 28 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 29 1 0 0 0 0 25 30 2 0 0 0 0 26 59 1 0 0 0 0 27 31 1 0 0 0 0 27 60 1 0 0 0 0 28 32 1 0 0 0 0 28 33 1 0 0 0 0 28 61 1 0 0 0 0 29 34 2 0 0 0 0 30 37 1 0 0 0 0 30 63 1 0 0 0 0 31 35 1 0 0 0 0 32 36 2 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 38 1 0 0 0 0 34 68 1 0 0 0 0 35 36 1 0 0 0 0 35 69 1 0 0 0 0 36 39 1 0 0 0 0 37 38 2 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 M END > 6438437 > 0.8 > 1 7 6 4 5 3 2 > 49 1 -0.3 11 0.09 12 0.12 13 0.23 14 0.3 15 0.09 16 0.57 18 0.49 19 -0.29 2 -0.57 20 0.18 21 -0.29 22 -0.14 23 -0.18 24 0.14 26 -0.3 27 -0.14 28 0.14 29 -0.15 3 -0.57 30 -0.15 31 0.49 32 -0.29 34 -0.15 35 0.48 36 -0.28 37 -0.15 38 -0.15 39 0.14 4 -0.57 40 0.1 5 -0.68 51 0.37 52 0.15 55 0.15 56 0.15 59 0.15 6 -0.73 60 0.15 62 0.27 63 0.15 64 0.15 68 0.15 7 0.03 70 0.15 71 0.15 75 0.4 8 -0.04 9 -0.05 > 3.4 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 donor 1 7 cation 1 7 donor 5 6 10 12 14 16 rings 5 7 23 25 26 29 rings 6 25 29 30 34 37 38 rings 7 1 8 9 10 11 12 13 rings > 39 > 9 > 0 > 3 > 0 > 0 > 1 > 72 > 00623E2500000001 > 93.1383 > 66.18 > 10815517 723 18410854339669432693 10940486 97 18337951306957618591 11062273 29 17387153029480157668 11445158 3 15937850404072889983 11672396 43 18197206157029832055 12128747 34 16987726692663322922 12422481 6 18060420239695185375 12788726 201 17895187754260989848 13782708 43 18131627906770351202 13811026 1 17917991690030468951 14068700 675 18411417341056758576 14294032 229 18191028911124642132 15021287 119 18259991483204384849 15183329 4 18040431109512244958 15276724 80 18113335297939410452 15297060 5 17917431983009627739 15328829 1 18040726848201510940 15444296 121 18335989760986635771 15849732 13 18187371995268698569 17686467 74 18335136545117506336 18608769 82 18201719527385365082 19611394 137 17275105002932582920 21424621 283 9295287244622307684 21781055 127 17701005205009272601 21796203 349 17898041025674995697 24771293 8 18336541716271717864 249057 3 18408887318015970457 397830 11 17845924230157036240 437815 12 17918272069109985546 5080951 261 18126252334894330198 54039377 194 18187092767319493795 > 763.29 19.21 3.59 2.22 13.69 0.68 -0.18 -11.9 1.4 -4.54 -1.86 1.08 0.53 -2.74 > 1662.296 > 414.7 > 2 5 10 $$$$