@MOLECULE 174628 73 77 1 SMALL USER_CHARGES @ATOM 1 O1 6.7666 2.0476 -3.4552 O.2 1 noname -0.2524 2 C1 5.7058 1.5436 -3.0272 C.2 1 noname 0.1425 3 O2 5.2821 0.3546 -3.5060 O.3 1 noname -0.2059 4 C2 4.8853 2.2763 -1.9576 C.3 1 noname 0.0634 5 C3 6.2256 -0.6064 -3.9562 C.3 1 noname 0.0536 6 C4 4.7456 1.4053 -0.6665 C.3 1 noname 0.0179 7 C5 3.5394 2.7706 -2.5859 C.3 1 noname -0.0372 8 C6 6.0829 -1.8867 -3.1308 C.3 1 noname -0.0409 9 N1 3.3724 1.2247 -0.2291 N.3 1 noname -0.1022 10 C7 2.2449 2.7814 -1.7087 C.3 1 noname -0.0339 11 C8 2.8828 -0.0108 0.0542 C.2 1 noname 0.0992 12 C9 2.4776 2.3580 -0.2314 C.3 1 noname 0.0057 13 N2 1.6834 -0.4291 -0.4528 N.2 1 noname -0.2307 14 N3 3.5729 -0.8499 0.8600 N.2 1 noname -0.2371 15 C10 1.1849 -1.6602 -0.2050 C.2 1 noname 0.0513 16 C11 3.1177 -2.0834 1.2066 C.2 1 noname 0.0568 17 N4 0.0017 -2.0494 -0.7760 N.2 1 noname -0.2037 18 C12 1.9033 -2.5590 0.6500 C.2 1 noname -0.0143 19 N5 3.8523 -2.7087 2.1808 N.3 1 noname -0.0849 20 C13 -0.5541 -3.2855 -0.5734 C.2 1 noname 0.0302 21 C14 1.3230 -3.8444 0.8827 C.2 1 noname -0.0142 22 C15 4.8530 -3.7253 1.8659 C.3 1 noname 0.0365 23 C16 3.6766 -2.2321 3.5450 C.3 1 noname 0.0284 24 C17 -1.7529 -3.6234 -1.1905 C.2 1 noname -0.0382 25 C18 0.1043 -4.2204 0.2730 C.2 1 noname -0.0099 26 C19 6.1417 -3.5999 2.7468 C.3 1 noname 0.0625 27 C20 5.2341 -3.6252 0.3875 C.3 1 noname -0.0469 28 C21 5.0363 -1.6838 4.0722 C.3 1 noname 0.0599 29 C22 -2.0827 -3.0661 -2.4204 C.2 1 noname -0.0112 30 C23 -2.6218 -4.5188 -0.5777 C.2 1 noname -0.0221 31 O3 6.2176 -2.3745 3.5475 O.3 1 noname -0.3783 32 C24 -3.2815 -3.4040 -3.0375 C.2 1 noname -0.0052 33 C25 -3.8205 -4.8567 -1.1948 C.2 1 noname -0.0188 34 C26 -4.1504 -4.2994 -2.4247 C.2 1 noname 0.0214 35 C27 -3.6280 -2.8186 -4.3293 C.3 1 noname 0.0708 36 O4 -5.3147 -4.6276 -3.0240 O.3 1 noname -0.2736 37 O5 -3.7889 -3.8523 -5.2895 O.3 1 noname -0.3914 38 C28 -6.3307 -3.7259 -2.6104 C.3 1 noname 0.0423 39 H1 5.4199 3.1681 -1.6305 H 1 noname 0.0430 40 H2 5.9415 -0.8336 -4.9837 H 1 noname 0.0570 41 H3 7.2039 -0.1751 -3.7440 H 1 noname 0.0570 42 H4 5.0856 0.4002 -0.9163 H 1 noname 0.0516 43 H5 5.2199 1.9546 0.1468 H 1 noname 0.0516 44 H6 3.7163 3.8186 -2.8280 H 1 noname 0.0276 45 H7 3.3270 2.0559 -3.3810 H 1 noname 0.0276 46 H8 6.1104 -1.6398 -2.0695 H 1 noname 0.0254 47 H9 5.1338 -2.3677 -3.3675 H 1 noname 0.0254 48 H10 6.9028 -2.5648 -3.3675 H 1 noname 0.0254 49 H11 1.9192 3.8208 -1.6693 H 1 noname 0.0287 50 H12 1.5899 2.0207 -2.1334 H 1 noname 0.0287 51 H13 1.5335 1.9929 0.1729 H 1 noname 0.0507 52 H14 3.0130 3.1613 0.2747 H 1 noname 0.0507 53 H15 1.8220 -4.5553 1.5413 H 1 noname 0.0632 54 H16 4.3462 -4.6662 2.0801 H 1 noname 0.0492 55 H17 2.9797 -1.3967 3.4778 H 1 noname 0.0459 56 H18 3.4172 -3.1122 4.1334 H 1 noname 0.0459 57 H19 -0.3182 -5.2092 0.4516 H 1 noname 0.0645 58 H20 6.1020 -4.4022 3.4836 H 1 noname 0.0582 59 H21 6.9879 -3.5290 2.0633 H 1 noname 0.0582 60 H22 5.3413 -4.6268 -0.0287 H 1 noname 0.0247 61 H23 4.4544 -3.0886 -0.1531 H 1 noname 0.0247 62 H24 6.1780 -3.0886 0.2911 H 1 noname 0.0247 63 H25 5.1305 -0.6632 3.7014 H 1 noname 0.0580 64 H26 5.0610 -1.8785 5.1444 H 1 noname 0.0580 65 H27 -1.4014 -2.3640 -2.9009 H 1 noname 0.0634 66 H28 -2.3631 -4.9558 0.3868 H 1 noname 0.0630 67 H29 -4.5019 -5.5588 -0.7143 H 1 noname 0.0650 68 H30 -4.6052 -2.3484 -4.2195 H 1 noname 0.0615 69 H31 -2.7725 -2.2277 -4.6564 H 1 noname 0.0615 70 H32 -3.9192 -4.6900 -4.8391 H 1 noname 0.2105 71 H33 -6.3667 -3.6939 -1.5214 H 1 noname 0.0535 72 H34 -6.1118 -2.7302 -2.9961 H 1 noname 0.0535 73 H35 -7.2933 -4.0615 -2.9961 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 9 12 1 12 10 12 1 13 11 13 2 14 11 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 10 49 1 54 10 50 1 55 12 51 1 56 12 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