@MOLECULE 119613 45 49 1 SMALL USER_CHARGES @ATOM 1 O1 1.5492 -0.2674 0.3454 O.2 1 noname -0.2875 2 C1 1.0788 0.8837 0.4724 C.2 1 noname 0.0530 3 N1 1.9049 1.9739 0.4254 N.3 1 noname 0.0429 4 C2 -0.3100 1.0673 0.6653 C.2 1 noname 0.0313 5 C3 1.3986 3.2605 0.4755 C.2 1 noname -0.0173 6 C4 3.3385 1.7059 0.3802 C.3 1 noname 0.0277 7 C5 -0.8006 2.4202 0.6338 C.2 1 noname 0.0401 8 C6 -1.1458 0.0285 1.1115 C.2 1 noname 0.0081 9 N2 0.0660 3.4644 0.5384 N.2 1 noname -0.2267 10 C7 3.9787 1.4292 1.7845 C.3 1 noname -0.0129 11 C8 4.2267 2.6254 -0.5446 C.3 1 noname -0.0129 12 C9 -2.1618 2.7417 0.8401 C.2 1 noname -0.0025 13 C10 -2.4561 0.3686 1.6110 C.2 1 noname -0.0240 14 C11 5.4391 0.9405 1.5662 C.3 1 noname 0.0482 15 C12 5.6957 2.1194 -0.5230 C.3 1 noname 0.0482 16 C13 -2.9663 1.6926 1.3312 C.2 1 noname -0.0184 17 C14 -3.1430 -0.5416 2.5478 C.2 1 noname -0.0205 18 O2 6.1787 1.9368 0.8308 O.3 1 noname -0.3811 19 C15 -4.3666 -0.1291 3.1886 C.2 1 noname 0.0108 20 C16 -2.5608 -1.8099 2.9593 C.2 1 noname -0.0265 21 C17 -4.9389 -0.9722 4.1619 C.2 1 noname 0.0438 22 C18 -3.1223 -2.6655 3.9415 C.2 1 noname 0.0021 23 N3 -6.0644 -0.8259 4.8657 N.2 1 noname -0.2007 24 C19 -4.3365 -2.1916 4.5016 C.2 1 noname 0.0272 25 C20 -6.1890 -1.9425 5.6093 C.2 1 noname 0.1318 26 O3 -5.1455 -2.7908 5.4022 O.3 1 noname -0.3546 27 N4 -7.2082 -2.1860 6.4445 N.3 1 noname -0.0643 28 H1 2.0600 4.1269 0.4653 H 1 noname 0.0979 29 H2 3.2408 0.7652 -0.1616 H 1 noname 0.0478 30 H3 -0.7915 -1.0015 1.0716 H 1 noname 0.0637 31 H4 4.0387 2.3851 2.3049 H 1 noname 0.0306 32 H5 3.4301 0.5995 2.2304 H 1 noname 0.0306 33 H6 3.8685 2.4925 -1.5654 H 1 noname 0.0306 34 H7 4.2345 3.6182 -0.0947 H 1 noname 0.0306 35 H8 -2.5647 3.7333 0.6342 H 1 noname 0.0645 36 H9 5.9240 0.8803 2.5405 H 1 noname 0.0566 37 H10 5.4086 0.0650 0.9176 H 1 noname 0.0566 38 H11 5.7068 1.1226 -0.9637 H 1 noname 0.0566 39 H12 6.3212 2.9076 -0.9421 H 1 noname 0.0566 40 H13 -4.0202 1.9130 1.5005 H 1 noname 0.0629 41 H14 -4.8552 0.8128 2.9391 H 1 noname 0.0652 42 H15 -1.6327 -2.1449 2.4962 H 1 noname 0.0630 43 H16 -2.6603 -3.6065 4.2403 H 1 noname 0.0651 44 H17 -7.7956 -1.4270 6.7592 H 1 noname 0.1278 45 H18 -7.3891 -3.1285 6.7592 H 1 noname 0.1278 @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 2 9 6 10 1 10 6 11 1 11 7 12 1 12 7 9 1 13 8 13 2 14 10 14 1 15 11 15 1 16 12 16 2 17 13 17 1 18 13 16 1 19 14 18 1 20 15 18 1 21 17 19 2 22 17 20 1 23 19 21 1 24 20 22 2 25 21 23 1 26 21 24 2 27 22 24 1 28 23 25 2 29 24 26 1 30 25 27 1 31 25 26 1 32 5 28 1 33 6 29 1 34 8 30 1 35 10 31 1 36 10 32 1 37 11 33 1 38 11 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 46 20 42 1 47 22 43 1 48 27 44 1 49 27 45 1 @SUBSTRUCTURE 1 noname 1