@MOLECULE 50302291 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 -3.8912 -1.5158 -2.1579 O.3 1 noname -0.3786 2 C1 -4.4842 -0.3908 -1.4309 C.3 1 noname 0.0600 3 C2 -2.7936 -1.3473 -3.1088 C.3 1 noname 0.0600 4 C3 -3.6941 0.9589 -1.4377 C.3 1 noname 0.0296 5 C4 -2.3728 0.1213 -3.4000 C.3 1 noname 0.0296 6 N1 -2.4467 0.8624 -2.1579 N.3 1 noname -0.0561 7 C5 -1.2990 1.3688 -1.6135 C.2 1 noname 0.0875 8 N2 -0.2098 0.5710 -1.5875 N.2 1 noname -0.2426 9 N3 -1.1323 2.6029 -1.0570 N.2 1 noname -0.2486 10 C6 0.9903 0.8977 -1.0522 C.2 1 noname 0.0437 11 C7 0.0662 3.0420 -0.5451 C.2 1 noname 0.0374 12 N4 1.8669 -0.1283 -0.9962 N.3 1 noname -0.0920 13 C8 1.1967 2.1921 -0.5139 C.2 1 noname -0.0148 14 C9 0.0590 4.4017 -0.2157 C.2 1 noname 0.0566 15 C10 2.8511 -0.3309 -2.0429 C.3 1 noname 0.0281 16 C11 1.6112 -1.1084 0.0376 C.3 1 noname 0.0281 17 O2 -0.9639 4.9839 0.4403 O.3 1 noname -0.3529 18 C12 0.8935 5.3486 -0.7991 C.2 1 noname 0.0182 19 C13 3.0183 -1.8390 -2.4117 C.3 1 noname 0.0599 20 C14 1.2565 -2.4501 -0.6636 C.3 1 noname 0.0599 21 C15 -0.8658 6.3079 0.1818 C.2 1 noname 0.0579 22 C16 0.2682 6.5574 -0.5890 C.2 1 noname 0.0099 23 O3 1.9743 -2.7330 -1.9082 O.3 1 noname -0.3786 24 C17 -1.7952 7.2802 0.6078 C.2 1 noname -0.0068 25 C18 -3.1758 6.8822 0.8073 C.2 1 noname 0.0042 26 C19 -1.3402 8.6403 0.8333 C.2 1 noname 0.0042 27 C20 -4.0847 7.8864 1.2356 C.2 1 noname 0.0065 28 C21 -2.2900 9.5959 1.2568 C.2 1 noname 0.0065 29 N5 -3.5945 9.1722 1.4341 N.2 1 noname -0.2426 30 H1 -5.4186 -0.2042 -1.9601 H 1 noname 0.0580 31 H2 -4.5028 -0.7323 -0.3959 H 1 noname 0.0580 32 H3 -1.9432 -1.8253 -2.6224 H 1 noname 0.0580 33 H4 -3.1850 -1.7510 -4.0426 H 1 noname 0.0580 34 H5 -4.2826 1.6825 -2.0016 H 1 noname 0.0459 35 H6 -3.4029 1.1756 -0.4100 H 1 noname 0.0459 36 H7 -1.3214 0.1247 -3.6874 H 1 noname 0.0459 37 H8 -3.1191 0.5664 -4.0579 H 1 noname 0.0459 38 H9 2.1556 2.5109 -0.1053 H 1 noname 0.0679 39 H10 2.4390 0.1766 -2.9151 H 1 noname 0.0459 40 H11 3.7924 0.0074 -1.6098 H 1 noname 0.0459 41 H12 2.5544 -1.2376 0.5684 H 1 noname 0.0459 42 H13 0.7287 -0.7570 0.5722 H 1 noname 0.0459 43 H14 1.8395 5.1790 -1.3133 H 1 noname 0.0652 44 H15 2.9284 -1.9086 -3.4958 H 1 noname 0.0580 45 H16 3.9260 -2.1842 -1.9168 H 1 noname 0.0580 46 H17 1.5703 -3.2461 0.0117 H 1 noname 0.0580 47 H18 0.2130 -2.3746 -0.9693 H 1 noname 0.0580 48 H19 0.6056 7.5249 -0.9609 H 1 noname 0.0651 49 H20 -3.5193 5.8612 0.6409 H 1 noname 0.0646 50 H21 -0.3023 8.9393 0.6870 H 1 noname 0.0646 51 H22 -5.1397 7.6741 1.4088 H 1 noname 0.0839 52 H23 -2.0225 10.6361 1.4426 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 1 13 10 13 2 14 11 14 1 15 11 13 1 16 12 15 1 17 12 16 1 18 14 17 1 19 14 18 2 20 15 19 1 21 16 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 20 23 1 26 21 24 1 27 21 22 2 28 24 25 2 29 24 26 1 30 25 27 1 31 26 28 2 32 27 29 2 33 28 29 1 34 2 30 1 35 2 31 1 36 3 32 1 37 3 33 1 38 4 34 1 39 4 35 1 40 5 36 1 41 5 37 1 42 13 38 1 43 15 39 1 44 15 40 1 45 16 41 1 46 16 42 1 47 18 43 1 48 19 44 1 49 19 45 1 50 20 46 1 51 20 47 1 52 22 48 1 53 25 49 1 54 26 50 1 55 27 51 1 56 28 52 1 @SUBSTRUCTURE 1 noname 1