@MOLECULE 100445 63 68 1 SMALL USER_CHARGES @ATOM 1 O1 1.9651 -0.7198 0.6408 O.2 1 noname -0.2937 2 C1 1.4521 0.1666 -0.0758 C.2 1 noname 0.0884 3 C2 0.4360 -0.1560 -0.9591 C.2 1 noname 0.0221 4 C3 1.9003 1.4811 0.0114 C.2 1 noname 0.0763 5 C4 -0.2168 0.8897 -1.6954 C.2 1 noname 0.0532 6 C5 0.0781 -1.5227 -1.1138 C.2 1 noname -0.0001 7 C6 1.3001 2.5259 -0.7943 C.2 1 noname 0.0668 8 C7 3.0168 1.4867 0.9995 C.3 1 noname 0.0328 9 N1 -1.1613 0.4194 -2.5926 N.2 1 noname -0.2373 10 N2 0.0822 2.2558 -1.4864 N.3 1 noname 0.0974 11 C8 -0.9187 -1.8931 -2.0483 C.2 1 noname -0.0210 12 C9 2.0667 3.7639 -0.7550 C.2 1 noname 0.1150 13 N3 3.1610 2.7248 1.7398 N.3 1 noname -0.0735 14 C10 -1.5378 -0.8798 -2.8115 C.2 1 noname 0.0129 15 C11 -0.8977 3.2554 -1.8750 C.2 1 noname -0.0408 16 O2 1.6549 5.0326 -0.5284 O.3 1 noname -0.3329 17 N4 3.4169 3.8185 -0.7807 N.2 1 noname -0.1918 18 C12 4.2836 2.6834 2.7087 C.2 1 noname 0.0264 19 C13 -0.9662 4.5335 -1.2035 C.2 1 noname -0.0463 20 C14 -1.9618 3.0354 -2.8449 C.2 1 noname -0.0463 21 C15 2.7090 5.8552 -0.3469 C.2 1 noname 0.0687 22 C16 3.8354 5.0639 -0.5079 C.2 1 noname 0.0568 23 O3 5.0107 1.6803 2.8747 O.2 1 noname -0.2944 24 C17 4.4559 3.9319 3.4507 C.2 1 noname 0.0456 25 C18 -1.9629 5.5280 -1.4552 C.2 1 noname -0.0586 26 C19 -3.0121 3.9654 -3.1202 C.2 1 noname -0.0586 27 C20 5.5258 3.9130 4.4023 C.2 1 noname 0.0659 28 C21 3.6025 5.0730 3.2230 C.2 1 noname -0.0114 29 C22 -2.9756 5.2024 -2.4084 C.2 1 noname -0.0599 30 C23 5.7338 5.1038 5.1493 C.2 1 noname 0.0462 31 C24 3.8587 6.2261 3.9935 C.2 1 noname -0.0777 32 O4 6.6452 5.1753 6.0017 O.2 1 noname -0.2928 33 N5 4.8967 6.1871 4.9072 N.3 1 noname 0.0135 34 C25 5.1273 7.3548 5.6632 C.3 1 noname 0.0357 35 C26 4.3389 7.3032 6.8909 C.2 1 noname -0.0483 36 C27 4.4022 8.3511 7.8020 C.2 1 noname -0.0529 37 C28 3.5250 6.2063 7.1487 C.2 1 noname -0.0529 38 C29 3.6516 8.3020 8.9709 C.2 1 noname -0.0594 39 C30 2.7743 6.1573 8.3175 C.2 1 noname -0.0594 40 C31 2.8377 7.2051 9.2287 C.2 1 noname -0.0613 41 H1 0.5695 -2.2890 -0.5142 H 1 noname 0.0631 42 H2 2.7647 0.7356 1.7481 H 1 noname 0.0485 43 H3 3.9358 1.3926 0.4210 H 1 noname 0.0485 44 H4 -1.2036 -2.9372 -2.1775 H 1 noname 0.0639 45 H5 2.5536 3.5191 1.5977 H 1 noname 0.1317 46 H6 -2.2981 -1.0980 -3.5614 H 1 noname 0.0839 47 H7 -0.2109 4.7643 -0.4522 H 1 noname 0.0629 48 H8 -1.9730 2.1025 -3.4084 H 1 noname 0.0629 49 H9 2.6612 6.9204 -0.1209 H 1 noname 0.0918 50 H10 4.8787 5.3706 -0.4323 H 1 noname 0.0861 51 H11 -1.9512 6.4906 -0.9438 H 1 noname 0.0622 52 H12 -3.8019 3.7422 -3.8375 H 1 noname 0.0622 53 H13 6.1524 3.0336 4.5510 H 1 noname 0.0683 54 H14 2.7921 5.0641 2.4940 H 1 noname 0.0641 55 H15 -3.7596 5.9344 -2.6022 H 1 noname 0.0622 56 H16 3.2639 7.1330 3.8847 H 1 noname 0.0756 57 H17 6.1786 7.3281 5.9500 H 1 noname 0.0490 58 H18 4.7462 8.1832 5.0661 H 1 noname 0.0490 59 H19 5.0405 9.2112 7.5999 H 1 noname 0.0626 60 H20 3.4753 5.3847 6.4342 H 1 noname 0.0626 61 H21 3.7012 9.1237 9.6854 H 1 noname 0.0622 62 H22 2.1361 5.2971 8.5197 H 1 noname 0.0622 63 H23 2.2490 7.1666 10.1453 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 2 11 7 12 1 12 7 10 1 13 8 13 1 14 9 14 2 15 10 15 1 16 11 14 1 17 12 16 1 18 12 17 2 19 13 18 1 20 15 19 2 21 15 20 1 22 16 21 1 23 17 22 1 24 18 23 2 25 18 24 1 26 19 25 1 27 20 26 2 28 21 22 2 29 24 27 2 30 24 28 1 31 25 29 2 32 26 29 1 33 27 30 1 34 28 31 2 35 30 32 2 36 30 33 1 37 31 33 1 38 33 34 1 39 34 35 1 40 35 36 2 41 35 37 1 42 36 38 1 43 37 39 2 44 38 40 2 45 39 40 1 46 6 41 1 47 8 42 1 48 8 43 1 49 11 44 1 50 13 45 1 51 14 46 1 52 19 47 1 53 20 48 1 54 21 49 1 55 22 50 1 56 25 51 1 57 26 52 1 58 27 53 1 59 28 54 1 60 29 55 1 61 31 56 1 62 34 57 1 63 34 58 1 64 36 59 1 65 37 60 1 66 38 61 1 67 39 62 1 68 40 63 1 @SUBSTRUCTURE 1 noname 1