@MOLECULE 174451 69 73 1 SMALL USER_CHARGES @ATOM 1 O1 6.1807 3.5845 0.2623 O.2 1 noname -0.2944 2 C1 5.0191 3.3884 0.6803 C.2 1 noname 0.0176 3 N1 3.9681 3.7831 -0.0513 N.3 1 noname -0.0619 4 C2 4.8176 2.7609 1.9041 C.2 1 noname -0.0025 5 C3 4.0620 3.8196 -1.4577 C.3 1 noname 0.0670 6 C4 2.7684 4.1620 0.5852 C.3 1 noname -0.0044 7 C5 3.5021 2.5269 2.4007 C.2 1 noname 0.0089 8 C6 5.9243 2.3310 2.7021 C.2 1 noname -0.0083 9 C7 3.6775 2.6175 -1.9697 C.1 1 noname -0.1001 10 C8 3.3021 1.8734 3.6737 C.2 1 noname -0.0143 11 C9 5.7758 1.6743 3.9636 C.2 1 noname -0.0375 12 C10 3.3405 1.5637 -2.4186 C.1 1 noname -0.1089 13 C11 1.9629 1.7069 4.1416 C.2 1 noname 0.0304 14 C12 4.4538 1.4435 4.4408 C.2 1 noname -0.0171 15 N2 0.9206 1.5961 3.2404 N.2 1 noname -0.2025 16 C13 1.6573 1.7128 5.5432 C.2 1 noname -0.0085 17 C14 -0.3890 1.5015 3.5922 C.2 1 noname 0.0516 18 C15 0.3329 1.5921 5.9567 C.2 1 noname -0.0132 19 N3 -1.3950 1.4695 2.6636 N.2 1 noname -0.2299 20 C16 -0.6909 1.4793 4.9801 C.2 1 noname -0.0101 21 C17 -2.7155 1.3881 3.0238 C.2 1 noname 0.0954 22 C18 -2.0531 1.3813 5.3043 C.2 1 noname 0.0568 23 N4 -2.9829 1.3343 4.3401 N.2 1 noname -0.2366 24 N5 -3.8209 1.3899 2.2134 N.3 1 noname -0.0528 25 N6 -2.5456 1.4544 6.5215 N.3 1 noname -0.0852 26 C19 -3.9070 2.3475 1.1249 C.3 1 noname 0.0380 27 C20 -4.9702 0.5570 2.5702 C.3 1 noname 0.0299 28 C21 -2.7194 0.2697 7.3056 C.3 1 noname 0.0365 29 C22 -3.0628 2.7360 6.8681 C.3 1 noname 0.0284 30 C23 -5.2963 3.0645 1.0758 C.3 1 noname 0.0625 31 C24 -3.6772 1.6930 -0.2472 C.3 1 noname -0.0468 32 C25 -6.2400 1.4383 2.7658 C.3 1 noname 0.0600 33 C26 -3.9935 0.3600 8.2212 C.3 1 noname 0.0625 34 C27 -1.4807 0.0479 8.1758 C.3 1 noname -0.0469 35 C28 -4.6021 2.5570 7.0953 C.3 1 noname 0.0599 36 O2 -6.1655 2.7922 2.2180 O.3 1 noname -0.3783 37 O3 -5.0145 1.3323 7.8032 O.3 1 noname -0.3783 38 H1 3.3337 4.5483 -1.8137 H 1 noname 0.0574 39 H2 5.1160 3.9343 -1.7107 H 1 noname 0.0574 40 H3 2.9016 4.1199 1.6662 H 1 noname 0.0399 41 H4 2.5060 5.1782 0.2908 H 1 noname 0.0399 42 H5 1.9700 3.4808 0.2908 H 1 noname 0.0399 43 H6 2.6472 2.8483 1.8058 H 1 noname 0.0637 44 H7 6.9324 2.5132 2.3298 H 1 noname 0.0630 45 H8 6.6434 1.3595 4.5435 H 1 noname 0.0623 46 H9 3.1202 0.8751 -1.6029 H 1 noname 0.1238 47 H10 4.3231 0.9359 5.3964 H 1 noname 0.0629 48 H11 2.4367 1.8097 6.2990 H 1 noname 0.0645 49 H12 0.1024 1.5859 7.0220 H 1 noname 0.0632 50 H13 -3.0926 3.0265 1.3773 H 1 noname 0.0493 51 H14 -5.1430 -0.0851 1.7065 H 1 noname 0.0459 52 H15 -4.7213 0.1165 3.5356 H 1 noname 0.0459 53 H16 -2.8227 -0.5165 6.5577 H 1 noname 0.0492 54 H17 -2.5950 2.9976 7.8172 H 1 noname 0.0459 55 H18 -2.9072 3.3653 5.9919 H 1 noname 0.0459 56 H19 -5.1033 4.1357 1.1339 H 1 noname 0.0582 57 H20 -5.8362 2.6534 0.2228 H 1 noname 0.0582 58 H21 -3.6952 0.6085 -0.1400 H 1 noname 0.0247 59 H22 -4.4646 2.0033 -0.9342 H 1 noname 0.0247 60 H23 -2.7090 2.0033 -0.6402 H 1 noname 0.0247 61 H24 -7.0399 0.9646 2.1967 H 1 noname 0.0580 62 H25 -6.3518 1.5914 3.8392 H 1 noname 0.0580 63 H26 -4.4998 -0.6027 8.1499 H 1 noname 0.0582 64 H27 -3.6578 0.7287 9.1904 H 1 noname 0.0582 65 H28 -1.7619 0.0982 9.2277 H 1 noname 0.0247 66 H29 -1.0558 -0.9324 7.9599 H 1 noname 0.0247 67 H30 -0.7419 0.8197 7.9599 H 1 noname 0.0247 68 H31 -4.9143 3.3644 7.7576 H 1 noname 0.0580 69 H32 -5.0524 2.4573 6.1077 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 7 10 1 10 8 11 2 11 9 12 3 12 10 13 1 13 10 14 2 14 11 14 1 15 13 15 2 16 13 16 1 17 15 17 1 18 16 18 2 19 17 19 2 20 17 20 1 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 21 24 1 26 22 25 1 27 22 23 1 28 26 24 1 29 24 27 1 30 28 25 1 31 25 29 1 32 26 30 1 33 26 31 1 34 27 32 1 35 28 33 1 36 28 34 1 37 29 35 1 38 30 36 1 39 32 36 1 40 33 37 1 41 35 37 1 42 5 38 1 43 5 39 1 44 6 40 1 45 6 41 1 46 6 42 1 47 7 43 1 48 8 44 1 49 11 45 1 50 12 46 1 51 14 47 1 52 16 48 1 53 18 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 29 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 31 60 1 65 32 61 1 66 32 62 1 67 33 63 1 68 33 64 1 69 34 65 1 70 34 66 1 71 34 67 1 72 35 68 1 73 35 69 1 @SUBSTRUCTURE 1 noname 1