@MOLECULE 127401 58 63 1 SMALL USER_CHARGES @ATOM 1 O1 6.4560 0.0172 1.4748 O.2 1 noname -0.2509 2 C1 5.2917 0.4409 1.6402 C.2 1 noname 0.1315 3 N1 4.7178 1.4225 0.8929 N.3 1 noname -0.0966 4 N2 4.4441 -0.0144 2.5795 N.3 1 noname -0.1028 5 C2 3.4722 1.5863 1.3815 C.2 1 noname 0.0661 6 C3 5.2847 2.1509 -0.2155 C.3 1 noname 0.0261 7 C4 3.3227 0.6999 2.4501 C.2 1 noname 0.0538 8 C5 4.6899 -1.0408 3.5145 C.3 1 noname 0.0008 9 C6 2.3970 2.4248 1.0028 C.2 1 noname 0.0543 10 C7 5.7299 3.5878 0.2445 C.3 1 noname -0.0232 11 C8 6.2216 1.3299 -1.1671 C.3 1 noname -0.0232 12 C9 2.1478 0.6445 3.2243 C.2 1 noname 0.0381 13 N3 2.3861 3.2326 -0.0889 N.2 1 noname -0.2164 14 C10 1.2240 2.3661 1.8204 C.2 1 noname 0.0280 15 C11 7.1566 4.0237 -0.2122 C.3 1 noname 0.0075 16 C12 7.6837 1.5391 -0.7357 C.3 1 noname 0.0075 17 N4 1.1499 1.5046 2.8734 N.2 1 noname -0.2297 18 C13 1.2972 3.9953 -0.4432 C.2 1 noname 0.0261 19 C14 0.1020 3.1696 1.5345 C.2 1 noname 0.0050 20 N5 7.9523 2.9588 -0.8555 N.3 1 noname -0.0606 21 C15 1.3497 4.7601 -1.6515 C.2 1 noname -0.0085 22 C16 0.1412 3.9888 0.3949 C.2 1 noname -0.0015 23 C17 8.9582 3.3106 -1.6887 C.2 1 noname 0.0856 24 C18 2.5963 5.2858 -2.1229 C.2 1 noname 0.0185 25 C19 0.1803 5.0354 -2.4485 C.2 1 noname -0.0196 26 N6 10.2619 2.8595 -1.6341 N.2 1 noname -0.2343 27 N7 8.5611 4.0975 -2.7293 N.2 1 noname -0.2343 28 N8 2.6026 6.0288 -3.2806 N.2 1 noname -0.2564 29 C20 0.1946 5.8063 -3.6411 C.2 1 noname -0.0272 30 C21 11.1355 3.1795 -2.6396 C.2 1 noname 0.0095 31 C22 9.3882 4.4452 -3.7489 C.2 1 noname 0.0095 32 C23 1.4715 6.2976 -4.0240 C.2 1 noname 0.0048 33 C24 10.7179 3.9855 -3.7289 C.2 1 noname -0.0298 34 C25 1.5899 7.1066 -5.2336 C.3 1 noname 0.0320 35 H1 4.4208 2.2703 -0.8693 H 1 noname 0.0477 36 H2 4.5945 -0.6425 4.5247 H 1 noname 0.0404 37 H3 3.9671 -1.8439 3.3709 H 1 noname 0.0404 38 H4 5.6981 -1.4294 3.3709 H 1 noname 0.0404 39 H5 5.0459 4.2794 -0.2474 H 1 noname 0.0296 40 H6 5.7752 3.5476 1.3328 H 1 noname 0.0296 41 H7 5.9987 0.2750 -1.0069 H 1 noname 0.0296 42 H8 6.1271 1.7617 -2.1634 H 1 noname 0.0296 43 H9 2.0158 -0.0383 4.0637 H 1 noname 0.0857 44 H10 7.0205 4.7730 -0.9921 H 1 noname 0.0436 45 H11 7.7124 4.2727 0.6918 H 1 noname 0.0436 46 H12 7.7661 1.2985 0.3242 H 1 noname 0.0436 47 H13 8.3292 1.0414 -1.4593 H 1 noname 0.0436 48 H14 -0.7762 3.1577 2.1801 H 1 noname 0.0646 49 H15 -0.7199 4.6154 0.1624 H 1 noname 0.0646 50 H16 3.5390 5.1207 -1.6012 H 1 noname 0.0846 51 H17 -0.7805 4.6330 -2.1272 H 1 noname 0.0630 52 H18 -0.7074 6.0061 -4.2196 H 1 noname 0.0641 53 H19 12.1538 2.7963 -2.5735 H 1 noname 0.0841 54 H20 8.9993 5.0699 -4.5531 H 1 noname 0.0841 55 H21 11.4048 4.2461 -4.5341 H 1 noname 0.0655 56 H22 1.6749 6.4525 -6.1014 H 1 noname 0.0295 57 H23 0.7059 7.7357 -5.3380 H 1 noname 0.0295 58 H24 2.4774 7.7357 -5.1646 H 1 noname 0.0295 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 2 30 23 27 1 31 24 28 1 32 25 29 2 33 26 30 1 34 27 31 2 35 28 32 2 36 29 32 1 37 30 33 2 38 31 33 1 39 32 34 1 40 6 35 1 41 8 36 1 42 8 37 1 43 8 38 1 44 10 39 1 45 10 40 1 46 11 41 1 47 11 42 1 48 12 43 1 49 15 44 1 50 15 45 1 51 16 46 1 52 16 47 1 53 19 48 1 54 22 49 1 55 24 50 1 56 25 51 1 57 29 52 1 58 30 53 1 59 31 54 1 60 33 55 1 61 34 56 1 62 34 57 1 63 34 58 1 @SUBSTRUCTURE 1 noname 1