72678396 -OEChem-04252416493D 63 68 0 1 0 0 0 0 0999 V2000 -1.7338 -4.8951 1.4195 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4377 1.6643 -0.6410 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3795 4.4785 -1.3816 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2216 -1.0819 1.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2147 -2.2732 -1.2933 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1324 1.8333 -0.9165 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4660 1.8144 0.0206 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2951 -4.3786 -0.5752 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1984 -0.4215 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0954 -1.6874 -2.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9089 -1.3654 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0852 0.6662 -1.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1354 0.1779 -0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1486 2.5562 -0.6768 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2157 1.5374 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3518 -0.4157 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9318 -3.6582 -0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3690 2.2297 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3646 3.4117 0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1787 0.6440 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4779 3.4891 -1.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7024 4.1503 0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1970 2.9533 1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4720 3.6582 1.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3908 3.5253 2.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8575 -1.7277 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0563 -4.2749 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4817 0.4529 0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1586 -1.9321 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9588 -0.8563 0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3834 -5.3443 1.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0544 -4.9923 0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9917 0.0618 1.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3282 -1.5343 -3.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8497 -2.2370 -2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7949 -0.9479 0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2572 -1.7749 0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6626 1.0015 -2.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0930 0.2904 -2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0888 3.1297 0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0288 -3.7736 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8437 -4.2440 -1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6052 4.1404 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8116 2.7359 0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4236 4.0018 -2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 2.9582 -2.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2634 4.0049 -0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5267 5.2291 0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2567 3.3152 2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1890 1.8597 2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2615 4.3533 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9312 2.6837 1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1372 4.5124 3.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6974 2.8869 3.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2553 -2.5899 -0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0497 1.3300 0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5393 -2.9475 0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5703 5.0648 -2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7709 -5.8285 2.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1074 -5.1619 0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9684 -0.3008 1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5432 0.5981 2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1743 0.7158 0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 31 1 0 0 0 0 2 18 2 0 0 0 0 3 21 1 0 0 0 0 3 58 1 0 0 0 0 4 30 1 0 0 0 0 4 33 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 7 15 1 0 0 0 0 7 20 1 0 0 0 0 7 44 1 0 0 0 0 8 27 2 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 14 40 1 0 0 0 0 16 20 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 20 28 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 29 2 0 0 0 0 26 55 1 0 0 0 0 28 30 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > 72678396 > 1 > 1 57 19 45 54 49 41 24 23 13 36 44 53 51 22 38 5 16 50 39 43 52 47 9 34 32 48 56 17 14 8 46 30 40 25 37 55 26 31 33 6 42 20 35 18 4 21 11 28 7 10 3 12 2 15 27 29 > 35 1 -0.08 10 0.21 11 0.21 12 0.3 13 -0.16 14 0.48 15 -0.33 17 0.45 18 0.57 19 0.06 2 -0.57 20 -0.15 21 0.28 26 -0.15 27 0.2 28 -0.15 29 -0.15 3 -0.68 30 0.08 31 -0.11 32 0.08 33 0.28 4 -0.36 44 0.27 5 -0.69 55 0.15 56 0.15 57 0.15 58 0.4 59 0.15 6 -0.66 60 0.15 7 0.03 8 -0.57 9 0.16 > 8.2 > 14 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 acceptor 4 5 9 10 11 rings 5 1 8 27 31 32 rings 5 19 22 23 24 25 rings 5 7 13 15 16 20 rings 6 16 20 26 28 29 30 rings 6 6 9 12 13 14 15 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0454FBFC00000001 > 86.5775 > 71.232 > 10074138 170 18339062814286212058 10794284 68 17832186983387737028 12107183 9 18263928920243719155 12160290 23 17909224153813263118 12202916 173 17823987719427825889 12788726 201 18194971957100016934 13140716 1 18124028189725821493 13540713 5 18187651357976230604 13692114 37 18267597823315234875 140371 6 18410570716776707383 14705955 166 17626340732598287114 15475509 84 18124039185280013987 17868525 174 17690845979550921451 18393751 57 18194684765480027112 20739085 24 18050301275408772428 21120745 212 18193573374172624852 21344244 78 17909262829682696403 22121540 332 13898865494450284098 22889206 1 17116906471311992433 23845131 108 18195806267571843251 24941158 1 16820251658496099667 4015057 19 17762598982945872999 4616759 239 18198879527742591546 5104073 3 18268122333648948202 58807428 26 18053099519288811060 5912855 24 18335702767577628426 6086070 43 17193480829537798311 6376802 137 17916850439910244093 7288768 16 18057597673045356256 79837 15 18340489959057352179 86090 222 17472736553374989635 9896288 288 18412822495712167802 > 645.44 9.85 8.8 1.96 15.77 9.02 -0.39 -0.89 -7.67 -15.95 -2.39 -0.98 -0.96 -1.7 > 1401.768 > 359.3 > 2 5 10 $$$$