@MOLECULE 174631 73 77 1 SMALL USER_CHARGES @ATOM 1 O1 6.0995 2.8587 -4.4064 O.2 1 noname -0.2531 2 C1 5.5176 2.2088 -3.5112 C.2 1 noname 0.1415 3 O2 5.5178 0.8593 -3.5482 O.3 1 noname -0.2064 4 C2 4.8377 2.9092 -2.4254 C.3 1 noname 0.0475 5 C3 5.5721 0.1833 -4.7958 C.3 1 noname 0.0536 6 C4 5.4744 2.4931 -1.0563 C.3 1 noname -0.0276 7 C5 3.2910 2.7928 -2.6184 C.3 1 noname -0.0276 8 C6 4.3277 -0.6924 -4.9559 C.3 1 noname -0.0409 9 C7 4.5309 1.7503 -0.0496 C.3 1 noname 0.0067 10 C8 2.5057 2.4627 -1.3152 C.3 1 noname 0.0067 11 N1 3.2196 1.4409 -0.5850 N.3 1 noname -0.0578 12 C9 2.7018 0.1819 -0.5339 C.2 1 noname 0.0951 13 N2 2.1623 -0.3759 -1.6365 N.2 1 noname -0.2307 14 N3 2.7163 -0.5647 0.5908 N.2 1 noname -0.2373 15 C10 1.6662 -1.6383 -1.6711 C.2 1 noname 0.0512 16 C11 2.1955 -1.8193 0.6506 C.2 1 noname 0.0565 17 N4 1.2050 -2.1247 -2.8581 N.2 1 noname -0.2040 18 C12 1.6605 -2.4443 -0.4991 C.2 1 noname -0.0118 19 N5 2.1787 -2.3294 1.8804 N.3 1 noname -0.0853 20 C13 0.7197 -3.4016 -2.9864 C.2 1 noname 0.0301 21 C14 1.1358 -3.7711 -0.6070 C.2 1 noname -0.0135 22 C15 3.2992 -3.1283 2.3309 C.3 1 noname 0.0365 23 C16 1.1186 -1.7659 2.6814 C.3 1 noname 0.0284 24 C17 0.2770 -3.8557 -4.2234 C.2 1 noname -0.0382 25 C18 0.6697 -4.2582 -1.8576 C.2 1 noname -0.0099 26 C19 3.4421 -2.9675 3.8607 C.3 1 noname 0.0625 27 C20 4.5787 -2.6445 1.6455 C.3 1 noname -0.0469 28 C21 1.9047 -0.9790 3.7715 C.3 1 noname 0.0599 29 C22 0.8440 -3.3570 -5.3904 C.2 1 noname -0.0113 30 C23 -0.7328 -4.8084 -4.2933 C.2 1 noname -0.0221 31 O3 3.0043 -1.6957 4.4130 O.3 1 noname -0.3783 32 C24 0.4013 -3.8110 -6.6273 C.2 1 noname -0.0052 33 C25 -1.1755 -5.2624 -5.5302 C.2 1 noname -0.0188 34 C26 -0.6084 -4.7637 -6.6972 C.2 1 noname 0.0214 35 C27 0.9969 -3.2873 -7.8531 C.3 1 noname 0.0708 36 O4 -1.0384 -5.2047 -7.8985 O.3 1 noname -0.2736 37 O5 -0.0084 -2.6646 -8.6392 O.3 1 noname -0.3914 38 C28 -0.2717 -6.3339 -8.2903 C.3 1 noname 0.0423 39 H1 5.0372 3.9779 -2.5038 H 1 noname 0.0409 40 H2 5.5334 0.9666 -5.5529 H 1 noname 0.0570 41 H3 6.4407 -0.4723 -4.7338 H 1 noname 0.0570 42 H4 6.2518 1.7717 -1.3082 H 1 noname 0.0288 43 H5 5.7386 3.4299 -0.5657 H 1 noname 0.0288 44 H6 2.9541 3.7840 -2.9217 H 1 noname 0.0288 45 H7 3.1374 1.9392 -3.2786 H 1 noname 0.0288 46 H8 3.9443 -0.9623 -3.9719 H 1 noname 0.0254 47 H9 3.5640 -0.1416 -5.5050 H 1 noname 0.0254 48 H10 4.5884 -1.5972 -5.5050 H 1 noname 0.0254 49 H11 4.9758 0.7757 0.1513 H 1 noname 0.0436 50 H12 4.3301 2.4375 0.7723 H 1 noname 0.0436 51 H13 2.5220 3.3455 -0.6761 H 1 noname 0.0436 52 H14 1.5544 2.0114 -1.5970 H 1 noname 0.0436 53 H15 1.0909 -4.4159 0.2707 H 1 noname 0.0632 54 H16 3.0836 -4.1590 2.0495 H 1 noname 0.0492 55 H17 0.5771 -1.0628 2.0485 H 1 noname 0.0459 56 H18 0.5908 -2.5983 3.1469 H 1 noname 0.0459 57 H19 0.2802 -5.2721 -1.9496 H 1 noname 0.0645 58 H20 2.7726 -3.6987 4.3138 H 1 noname 0.0582 59 H21 4.5098 -2.9982 4.0779 H 1 noname 0.0582 60 H22 5.3131 -2.3668 2.4015 H 1 noname 0.0247 61 H23 4.9820 -3.4435 1.0233 H 1 noname 0.0247 62 H24 4.3525 -1.7785 1.0233 H 1 noname 0.0247 63 H25 2.3919 -0.1462 3.2645 H 1 noname 0.0580 64 H26 1.2040 -0.7876 4.5842 H 1 noname 0.0580 65 H27 1.6358 -2.6099 -5.3356 H 1 noname 0.0634 66 H28 -1.1774 -5.1994 -3.3781 H 1 noname 0.0630 67 H29 -1.9673 -6.0095 -5.5850 H 1 noname 0.0650 68 H30 1.6912 -2.4984 -7.5637 H 1 noname 0.0615 69 H31 1.3518 -4.1409 -8.4305 H 1 noname 0.0615 70 H32 -0.6610 -2.2604 -8.0627 H 1 noname 0.2105 71 H33 0.0838 -6.8574 -7.4028 H 1 noname 0.0535 72 H34 -0.8915 -7.0055 -8.8845 H 1 noname 0.0535 73 H35 0.5811 -6.0056 -8.8845 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 9 11 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 15 18 1 19 16 19 1 20 16 18 1 21 17 20 1 22 18 21 2 23 22 19 1 24 19 23 1 25 20 24 1 26 20 25 2 27 21 25 1 28 22 26 1 29 22 27 1 30 23 28 1 31 24 29 2 32 24 30 1 33 26 31 1 34 28 31 1 35 29 32 1 36 30 33 2 37 32 34 2 38 32 35 1 39 33 34 1 40 34 36 1 41 35 37 1 42 36 38 1 43 4 39 1 44 5 40 1 45 5 41 1 46 6 42 1 47 6 43 1 48 7 44 1 49 7 45 1 50 8 46 1 51 8 47 1 52 8 48 1 53 9 49 1 54 9 50 1 55 10 51 1 56 10 52 1 57 21 53 1 58 22 54 1 59 23 55 1 60 23 56 1 61 25 57 1 62 26 58 1 63 26 59 1 64 27 60 1 65 27 61 1 66 27 62 1 67 28 63 1 68 28 64 1 69 29 65 1 70 30 66 1 71 33 67 1 72 35 68 1 73 35 69 1 74 37 70 1 75 38 71 1 76 38 72 1 77 38 73 1 @SUBSTRUCTURE 1 noname 1