@MOLECULE 73425467 60 63 1 SMALL USER_CHARGES @ATOM 1 O1 0.7836 -1.8147 1.0203 O.3 1 noname -0.3697 2 O2 0.9312 2.1713 0.5502 O.3 1 noname -0.3697 3 O3 -0.6831 0.7183 -1.2885 O.3 1 noname -0.1989 4 O4 -2.6474 1.4063 -2.3386 O.2 1 noname -0.2545 5 O5 -2.2994 -5.6941 -1.1578 O.3 1 noname -0.2669 6 O6 3.5201 5.5110 -2.4857 O.3 1 noname -0.2669 7 O7 -2.4695 -4.6603 -3.7561 O.3 1 noname -0.2673 8 O8 3.3226 4.2436 -4.9842 O.3 1 noname -0.2673 9 C1 -0.0921 0.1545 -0.0744 C.3 1 noname 0.1391 10 C2 1.4002 0.0079 -0.3515 C.3 1 noname 0.0477 11 C3 -0.3884 -1.3466 0.3225 C.3 1 noname 0.1150 12 C4 1.9567 1.4590 -0.1899 C.3 1 noname 0.0908 13 C5 -0.0319 1.2325 1.0440 C.3 1 noname 0.0807 14 C6 1.9383 -1.1024 0.5675 C.3 1 noname 0.0563 15 C7 -0.7744 -2.3327 -0.7661 C.2 1 noname -0.0437 16 C8 2.3066 2.1887 -1.4776 C.2 1 noname -0.0447 17 C9 -1.3043 -3.6202 -0.4248 C.2 1 noname -0.0094 18 C10 -0.6151 -2.0055 -2.1592 C.2 1 noname -0.0504 19 C11 2.7623 3.5395 -1.3898 C.2 1 noname -0.0101 20 C12 2.2149 1.5835 -2.7857 C.2 1 noname -0.0510 21 C13 -2.1073 0.9265 -1.3185 C.2 1 noname 0.1418 22 C14 -1.7556 -4.4732 -1.4703 C.2 1 noname 0.0287 23 C15 3.0995 4.2299 -2.5794 C.2 1 noname 0.0286 24 C16 -1.1115 -2.8040 -3.1969 C.2 1 noname -0.0187 25 C17 2.5486 2.2458 -3.9848 C.2 1 noname -0.0189 26 C18 -2.9207 0.5774 -0.1575 C.3 1 noname 0.0221 27 C19 -1.7515 -4.0167 -2.8155 C.2 1 noname 0.0258 28 C20 2.9940 3.5853 -3.8479 C.2 1 noname 0.0258 29 C21 -1.2721 -6.6737 -1.1185 C.3 1 noname 0.0424 30 C22 2.4024 6.3832 -2.5656 C.3 1 noname 0.0424 31 C23 -3.7724 -4.0998 -3.8229 C.3 1 noname 0.0424 32 C24 4.6995 4.0416 -5.2669 C.3 1 noname 0.0424 33 H1 1.5543 -0.4156 -1.3427 H 1 noname 0.0388 34 H2 -1.1693 -1.3695 1.0929 H 1 noname 0.0686 35 H3 2.8494 1.4270 0.4476 H 1 noname 0.0659 36 H4 -1.0029 1.7200 1.1314 H 1 noname 0.0598 37 H5 0.3359 0.7824 1.9661 H 1 noname 0.0598 38 H6 2.4460 -0.6532 1.4211 H 1 noname 0.0571 39 H7 2.6216 -1.7308 -0.0037 H 1 noname 0.0571 40 H8 -1.3569 -3.9190 0.5490 H 1 noname 0.0655 41 H9 -0.1160 -1.1498 -2.4022 H 1 noname 0.0627 42 H10 2.8438 4.0002 -0.4835 H 1 noname 0.0654 43 H11 1.8891 0.6188 -2.8457 H 1 noname 0.0627 44 H12 -1.0192 -2.5307 -4.1753 H 1 noname 0.0651 45 H13 2.4743 1.7899 -4.8943 H 1 noname 0.0651 46 H14 -3.6579 -0.1732 -0.4428 H 1 noname 0.0336 47 H15 -3.4317 1.4676 0.2091 H 1 noname 0.0336 48 H16 -2.2798 0.1769 0.6280 H 1 noname 0.0336 49 H17 -1.7040 -7.6433 -0.8703 H 1 noname 0.0535 50 H18 -0.7870 -6.7308 -2.0929 H 1 noname 0.0535 51 H19 -0.5369 -6.3991 -0.3621 H 1 noname 0.0535 52 H20 2.7416 7.4163 -2.4900 H 1 noname 0.0535 53 H21 1.7133 6.1664 -1.7493 H 1 noname 0.0535 54 H22 1.8944 6.2364 -3.5187 H 1 noname 0.0535 55 H23 -4.3534 -4.6206 -4.5840 H 1 noname 0.0535 56 H24 -4.2634 -4.2055 -2.8555 H 1 noname 0.0535 57 H25 -3.7007 -3.0431 -4.0804 H 1 noname 0.0535 58 H26 4.9641 4.5717 -6.1818 H 1 noname 0.0535 59 H27 4.8915 2.9764 -5.3956 H 1 noname 0.0535 60 H28 5.2997 4.4218 -4.4402 H 1 noname 0.0535 @BOND 1 1 11 1 2 1 14 1 3 2 12 1 4 2 13 1 5 9 3 1 6 3 21 1 7 4 21 2 8 5 22 1 9 5 29 1 10 6 23 1 11 6 30 1 12 7 27 1 13 7 31 1 14 8 28 1 15 8 32 1 16 9 10 1 17 9 11 1 18 9 13 1 19 10 12 1 20 10 14 1 21 10 33 1 22 11 15 1 23 11 34 1 24 12 16 1 25 12 35 1 26 13 36 1 27 13 37 1 28 14 38 1 29 14 39 1 30 15 17 2 31 15 18 1 32 16 19 2 33 16 20 1 34 17 22 1 35 17 40 1 36 18 24 2 37 18 41 1 38 19 23 1 39 19 42 1 40 20 25 2 41 20 43 1 42 21 26 1 43 22 27 2 44 23 28 2 45 24 27 1 46 24 44 1 47 25 28 1 48 25 45 1 49 26 46 1 50 26 47 1 51 26 48 1 52 29 49 1 53 29 50 1 54 29 51 1 55 30 52 1 56 30 53 1 57 30 54 1 58 31 55 1 59 31 56 1 60 31 57 1 61 32 58 1 62 32 59 1 63 32 60 1 @SUBSTRUCTURE 1 noname 1