@MOLECULE DB02842 46 48 1 SMALL USER_CHARGES @ATOM 1 O1 3.1648 -1.5990 0.1772 O.2 1 noname -0.2938 2 C1 2.0427 -1.1085 -0.0732 C.2 1 noname 0.0227 3 N1 1.0039 -1.9125 -0.3376 N.3 1 noname -0.0759 4 C2 1.8725 0.2711 -0.0775 C.2 1 noname 0.0242 5 C3 0.9408 -3.1965 0.2417 C.3 1 noname 0.0042 6 C4 0.6053 0.8572 -0.3594 C.2 1 noname 0.0444 7 C5 2.9599 1.1500 0.2002 C.2 1 noname -0.0112 8 C6 -0.3361 -3.9020 -0.2196 C.3 1 noname -0.0273 9 N2 -0.4505 0.0536 -0.6302 N.2 1 noname -0.2650 10 C7 0.4381 2.3000 -0.3638 C.2 1 noname -0.0257 11 C8 2.7914 2.5684 0.1977 C.2 1 noname -0.0467 12 C9 -0.4045 -5.2952 0.4090 C.3 1 noname -0.0012 13 C10 -1.6813 0.5620 -0.9067 C.2 1 noname 0.0372 14 C11 -0.8193 2.8529 -0.6405 C.2 1 noname 0.0024 15 C12 1.5292 3.1671 -0.0830 C.2 1 noname -0.0282 16 N3 -1.6246 -5.9693 -0.0318 N.3 1 noname -0.3092 17 C13 -1.9001 1.9901 -0.8928 C.2 1 noname -0.0294 18 C14 -2.7498 -0.3335 -1.1915 C.2 1 noname -0.0123 19 N4 -0.9888 4.1819 -0.6641 N.3 1 noname -0.1455 20 C15 -1.6900 -7.3006 0.5689 C.3 1 noname -0.0136 21 C16 -2.7894 -5.1895 0.3836 C.3 1 noname -0.0136 22 C17 -3.2014 2.5348 -1.0775 C.2 1 noname -0.0299 23 C18 -4.0426 0.2196 -1.4499 C.2 1 noname -0.0395 24 C19 -4.2688 1.6301 -1.3662 C.2 1 noname -0.0544 25 H1 0.2878 -1.5604 -0.9568 H 1 noname 0.1313 26 H2 1.7944 -3.7387 -0.1650 H 1 noname 0.0433 27 H3 0.8653 -3.0251 1.3155 H 1 noname 0.0433 28 H4 3.9409 0.7285 0.4192 H 1 noname 0.0631 29 H5 -1.1734 -3.3330 0.1844 H 1 noname 0.0293 30 H6 -0.2443 -4.0466 -1.2961 H 1 noname 0.0293 31 H7 3.6461 3.2090 0.4151 H 1 noname 0.0623 32 H8 0.4233 -5.8788 0.0060 H 1 noname 0.0430 33 H9 -0.5059 -5.1652 1.4864 H 1 noname 0.0430 34 H10 1.4028 4.2498 -0.0830 H 1 noname 0.0630 35 H11 -2.5830 -1.4105 -1.2111 H 1 noname 0.0645 36 H12 -0.1851 4.7935 -0.6730 H 1 noname 0.1243 37 H13 -1.9204 4.5722 -0.6730 H 1 noname 0.1243 38 H14 -1.6855 -7.2098 1.6551 H 1 noname 0.0394 39 H15 -2.6055 -7.7987 0.2497 H 1 noname 0.0394 40 H16 -0.8277 -7.8860 0.2497 H 1 noname 0.0394 41 H17 -2.8363 -5.1582 1.4721 H 1 noname 0.0394 42 H18 -2.7051 -4.1750 -0.0058 H 1 noname 0.0394 43 H19 -3.6953 -5.6541 -0.0058 H 1 noname 0.0394 44 H20 -3.3748 3.6082 -1.0005 H 1 noname 0.0630 45 H21 -4.8667 -0.4430 -1.7143 H 1 noname 0.0623 46 H22 -5.2731 2.0227 -1.5254 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 1 13 10 14 2 14 10 15 1 15 11 15 2 16 12 16 1 17 13 17 1 18 13 18 2 19 14 19 1 20 14 17 1 21 16 20 1 22 16 21 1 23 17 22 2 24 18 23 1 25 22 24 1 26 23 24 2 27 3 25 1 28 5 26 1 29 5 27 1 30 7 28 1 31 8 29 1 32 8 30 1 33 11 31 1 34 12 32 1 35 12 33 1 36 15 34 1 37 18 35 1 38 19 36 1 39 19 37 1 40 20 38 1 41 20 39 1 42 20 40 1 43 21 41 1 44 21 42 1 45 21 43 1 46 22 44 1 47 23 45 1 48 24 46 1 @SUBSTRUCTURE 1 noname 1