@MOLECULE 50315754 75 80 1 SMALL USER_CHARGES @ATOM 1 O1 10.8926 -4.8009 1.8706 O.2 1 noname -0.2544 2 C1 11.1072 -5.1873 0.7013 C.2 1 noname 0.1202 3 N1 10.1127 -5.7636 -0.1267 N.3 1 noname -0.1235 4 N2 12.3736 -5.0941 0.0648 N.3 1 noname -0.1232 5 C2 8.8085 -5.3854 -0.0713 C.2 1 noname -0.0039 6 C3 13.3621 -4.1866 0.3677 C.2 1 noname -0.0049 7 C4 7.8512 -6.3668 0.3445 C.2 1 noname -0.0219 8 C5 8.4683 -4.0337 -0.3811 C.2 1 noname -0.0219 9 C6 14.6879 -4.4618 -0.1247 C.2 1 noname -0.0197 10 C7 13.0706 -2.9907 1.1029 C.2 1 noname -0.0197 11 C8 6.4954 -5.9521 0.5004 C.2 1 noname -0.0124 12 C9 7.1191 -3.6347 -0.2194 C.2 1 noname -0.0124 13 C10 15.7161 -3.5299 0.1564 C.2 1 noname -0.0094 14 C11 14.0942 -2.0681 1.4058 C.2 1 noname -0.0094 15 C12 6.1385 -4.5794 0.2293 C.2 1 noname -0.0181 16 C13 15.4202 -2.3753 0.9587 C.2 1 noname -0.0108 17 C14 4.7886 -4.1238 0.3568 C.2 1 noname 0.0638 18 C15 16.4660 -1.4353 1.3764 C.2 1 noname 0.0144 19 N3 4.4710 -2.8061 0.1271 N.2 1 noname -0.2680 20 N4 3.7484 -4.9642 0.6355 N.2 1 noname -0.2574 21 O2 16.2862 -0.2129 1.1866 O.2 1 noname -0.2950 22 N5 17.7210 -1.8769 2.0115 N.3 1 noname -0.0663 23 C16 3.2212 -2.2886 0.1091 C.2 1 noname 0.0413 24 C17 2.4702 -4.5130 0.6477 C.2 1 noname 0.0868 25 C18 18.8750 -0.9788 1.8431 C.3 1 noname 0.0187 26 C19 18.0047 -3.3050 2.3565 C.3 1 noname 0.0187 27 N6 3.1029 -0.9890 -0.2716 N.3 1 noname -0.0896 28 C20 2.1619 -3.1868 0.3851 C.2 1 noname -0.0394 29 N7 1.3427 -5.2060 0.8597 N.3 1 noname -0.0065 30 C21 19.9390 -1.6146 0.8762 C.3 1 noname 0.0086 31 C22 19.1000 -3.9330 1.4165 C.3 1 noname 0.0086 32 C23 3.0208 0.0556 0.7385 C.3 1 noname 0.0281 33 C24 3.3126 -0.7192 -1.6870 C.3 1 noname 0.0281 34 C25 0.7782 -3.0633 0.4307 C.2 1 noname -0.0289 35 C26 0.3114 -4.3463 0.7315 C.2 1 noname -0.1032 36 C27 1.2516 -6.5804 1.1611 C.3 1 noname -0.0504 37 N8 20.2793 -3.0173 1.2830 N.3 1 noname -0.3141 38 C28 3.9330 1.2703 0.3613 C.3 1 noname 0.0599 39 C29 4.4004 0.3904 -1.8632 C.3 1 noname 0.0599 40 C30 1.1405 -7.3811 -0.1379 C.3 1 noname -0.0490 41 O3 4.9456 0.8348 -0.5884 O.3 1 noname -0.3786 42 H1 10.3467 -6.4847 -0.7940 H 1 noname 0.1385 43 H2 12.5941 -5.7396 -0.6800 H 1 noname 0.1385 44 H3 8.1458 -7.3986 0.5367 H 1 noname 0.0639 45 H4 9.2187 -3.3251 -0.7318 H 1 noname 0.0639 46 H5 14.9095 -5.3604 -0.7004 H 1 noname 0.0639 47 H6 12.0547 -2.7794 1.4368 H 1 noname 0.0639 48 H7 5.7436 -6.6730 0.8217 H 1 noname 0.0630 49 H8 6.8367 -2.6052 -0.4392 H 1 noname 0.0630 50 H9 16.7181 -3.6984 -0.2381 H 1 noname 0.0631 51 H10 13.8702 -1.1574 1.9613 H 1 noname 0.0631 52 H11 18.4778 -0.0874 1.3575 H 1 noname 0.0449 53 H12 19.3288 -0.9046 2.8314 H 1 noname 0.0449 54 H13 18.4213 -3.2802 3.3635 H 1 noname 0.0449 55 H14 17.0731 -3.8375 2.1651 H 1 noname 0.0449 56 H15 19.4721 -1.7009 -0.1049 H 1 noname 0.0441 57 H16 20.8613 -1.0456 0.9928 H 1 noname 0.0441 58 H17 19.4782 -4.8276 1.9111 H 1 noname 0.0441 59 H18 18.6691 -4.0034 0.4177 H 1 noname 0.0441 60 H19 1.9858 0.3965 0.7125 H 1 noname 0.0459 61 H20 3.4239 -0.3935 1.6462 H 1 noname 0.0459 62 H21 3.7085 -1.6457 -2.1029 H 1 noname 0.0459 63 H22 2.3651 -0.3203 -2.0493 H 1 noname 0.0459 64 H23 0.1897 -2.1605 0.2669 H 1 noname 0.0644 65 H24 -0.7312 -4.6408 0.8516 H 1 noname 0.0792 66 H25 2.1986 -6.8348 1.6371 H 1 noname 0.0470 67 H26 0.3174 -6.6938 1.7110 H 1 noname 0.0470 68 H27 21.2273 -3.3210 1.4534 H 1 noname 0.1223 69 H28 3.3229 1.9971 -0.1751 H 1 noname 0.0580 70 H29 4.4805 1.5716 1.2543 H 1 noname 0.0580 71 H30 5.2445 -0.0586 -2.3866 H 1 noname 0.0580 72 H31 3.9072 1.2696 -2.2778 H 1 noname 0.0580 73 H32 1.1600 -8.4470 0.0895 H 1 noname 0.0246 74 H33 0.2045 -7.1334 -0.6385 H 1 noname 0.0246 75 H34 1.9780 -7.1334 -0.7902 H 1 noname 0.0246 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 22 25 1 27 22 26 1 28 23 27 1 29 23 28 2 30 24 29 1 31 24 28 1 32 25 30 1 33 26 31 1 34 27 32 1 35 27 33 1 36 28 34 1 37 29 35 1 38 29 36 1 39 30 37 1 40 31 37 1 41 32 38 1 42 33 39 1 43 34 35 2 44 36 40 1 45 38 41 1 46 39 41 1 47 3 42 1 48 4 43 1 49 7 44 1 50 8 45 1 51 9 46 1 52 10 47 1 53 11 48 1 54 12 49 1 55 13 50 1 56 14 51 1 57 25 52 1 58 25 53 1 59 26 54 1 60 26 55 1 61 30 56 1 62 30 57 1 63 31 58 1 64 31 59 1 65 32 60 1 66 32 61 1 67 33 62 1 68 33 63 1 69 34 64 1 70 35 65 1 71 36 66 1 72 36 67 1 73 37 68 1 74 38 69 1 75 38 70 1 76 39 71 1 77 39 72 1 78 40 73 1 79 40 74 1 80 40 75 1 @SUBSTRUCTURE 1 noname 1