@MOLECULE DB04846 60 60 1 SMALL USER_CHARGES @ATOM 1 O1 3.9538 4.6706 -14.4980 O.2 1 noname -0.2732 2 C1 3.9218 4.4586 -13.2574 C.2 1 noname 0.0421 3 N1 2.7113 4.2850 -12.6061 N.3 1 noname -0.0489 4 N2 5.1741 4.3466 -12.7161 N.3 1 noname -0.1378 5 C2 1.5796 5.0685 -13.0035 C.3 1 noname 0.0042 6 C3 2.4637 3.1126 -11.7607 C.3 1 noname 0.0042 7 C4 5.6314 4.1958 -11.4337 C.2 1 noname -0.0210 8 C5 1.4941 6.4432 -12.2939 C.3 1 noname -0.0519 9 C6 1.9083 3.2685 -10.3313 C.3 1 noname -0.0519 10 C7 4.9356 4.6999 -10.2902 C.2 1 noname 0.0139 11 C8 6.8203 3.4315 -11.2933 C.2 1 noname -0.0075 12 C9 5.4126 4.3622 -8.9979 C.2 1 noname 0.0162 13 C10 7.3582 3.1372 -10.0175 C.2 1 noname -0.0107 14 C11 6.6317 3.6105 -8.8837 C.2 1 noname 0.0374 15 C12 4.6003 4.6881 -7.8962 C.2 1 noname 0.1061 16 O2 7.2634 3.4121 -7.6780 O.3 1 noname -0.2666 17 O3 3.5334 4.0449 -7.8002 O.2 1 noname -0.2955 18 C13 4.9451 5.5672 -6.7752 C.3 1 noname -0.0009 19 C14 6.6768 2.4811 -6.7519 C.3 1 noname 0.0806 20 C15 7.6018 2.3850 -5.5325 C.3 1 noname 0.0904 21 O4 6.9306 1.7467 -4.4496 O.3 1 noname -0.3892 22 C16 8.8573 1.5815 -5.9090 C.3 1 noname 0.0241 23 N3 9.8241 1.5053 -4.8137 N.3 1 noname -0.3093 24 C17 10.9473 0.7207 -5.3277 C.3 1 noname 0.0099 25 C18 12.0162 0.5879 -4.2412 C.3 1 noname -0.0474 26 C19 11.5449 1.4244 -6.5478 C.3 1 noname -0.0474 27 C20 10.4551 -0.6705 -5.7317 C.3 1 noname -0.0474 28 H1 5.9124 4.3825 -13.4043 H 1 noname 0.1385 29 H2 1.7426 5.2599 -14.0641 H 1 noname 0.0433 30 H3 0.7188 4.4826 -12.6814 H 1 noname 0.0433 31 H4 1.6964 2.5683 -12.3113 H 1 noname 0.0433 32 H5 3.4571 2.6808 -11.6394 H 1 noname 0.0433 33 H6 1.5033 6.2959 -11.2140 H 1 noname 0.0243 34 H7 2.3477 7.0557 -12.5843 H 1 noname 0.0243 35 H8 0.5712 6.9452 -12.5843 H 1 noname 0.0243 36 H9 1.7397 2.2828 -9.8975 H 1 noname 0.0243 37 H10 2.6258 3.8164 -9.7204 H 1 noname 0.0243 38 H11 0.9666 3.8164 -10.3651 H 1 noname 0.0243 39 H12 4.0547 5.3320 -10.4019 H 1 noname 0.0647 40 H13 7.3306 3.0631 -12.1833 H 1 noname 0.0640 41 H14 8.2857 2.5742 -9.9134 H 1 noname 0.0650 42 H15 5.2117 4.9628 -5.9081 H 1 noname 0.0313 43 H16 5.7906 6.1963 -7.0534 H 1 noname 0.0313 44 H17 4.0893 6.1963 -6.5302 H 1 noname 0.0313 45 H18 5.7360 2.9281 -6.4305 H 1 noname 0.0599 46 H19 6.6768 1.5145 -7.2557 H 1 noname 0.0599 47 H20 7.8528 3.3761 -5.1547 H 1 noname 0.0638 48 H21 6.9935 0.7941 -4.5510 H 1 noname 0.2106 49 H22 8.5387 0.5534 -6.0807 H 1 noname 0.0455 50 H23 9.3647 2.1342 -6.6997 H 1 noname 0.0455 51 H24 9.7346 1.9106 -3.8929 H 1 noname 0.1228 52 H25 12.2075 -0.4674 -4.0467 H 1 noname 0.0249 53 H26 12.9358 1.0683 -4.5755 H 1 noname 0.0249 54 H27 11.6669 1.0683 -3.3272 H 1 noname 0.0249 55 H28 11.8947 0.6790 -7.2620 H 1 noname 0.0249 56 H29 10.7836 2.0477 -7.0168 H 1 noname 0.0249 57 H30 12.3821 2.0477 -6.2338 H 1 noname 0.0249 58 H31 10.2477 -1.2567 -4.8364 H 1 noname 0.0249 59 H32 9.5444 -0.5762 -6.3232 H 1 noname 0.0249 60 H33 11.2224 -1.1698 -6.3232 H 1 noname 0.0249 @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 5 8 1 8 6 9 1 9 7 10 2 10 7 11 1 11 10 12 1 12 11 13 2 13 12 14 2 14 12 15 1 15 13 14 1 16 14 16 1 17 15 17 2 18 15 18 1 19 16 19 1 20 19 20 1 21 20 21 1 22 20 22 1 23 22 23 1 24 23 24 1 25 24 25 1 26 24 26 1 27 24 27 1 28 4 28 1 29 5 29 1 30 5 30 1 31 6 31 1 32 6 32 1 33 8 33 1 34 8 34 1 35 8 35 1 36 9 36 1 37 9 37 1 38 9 38 1 39 10 39 1 40 11 40 1 41 13 41 1 42 18 42 1 43 18 43 1 44 18 44 1 45 19 45 1 46 19 46 1 47 20 47 1 48 21 48 1 49 22 49 1 50 22 50 1 51 23 51 1 52 25 52 1 53 25 53 1 54 25 54 1 55 26 55 1 56 26 56 1 57 26 57 1 58 27 58 1 59 27 59 1 60 27 60 1 @SUBSTRUCTURE 1 noname 1