@MOLECULE DB02152 56 63 1 SMALL USER_CHARGES @ATOM 1 O1 4.5161 -0.7728 -0.3441 O.2 1 noname -0.2945 2 C1 3.5583 -1.5496 -0.1397 C.2 1 noname 0.0212 3 N1 3.6132 -3.0254 -0.0283 N.3 1 noname -0.0736 4 C2 2.1570 -1.1896 0.0383 C.2 1 noname 0.0243 5 C3 2.2469 -3.5470 0.1280 C.3 1 noname 0.0296 6 C4 1.4989 0.0630 0.0323 C.2 1 noname 0.0128 7 C5 1.4112 -2.3526 0.2197 C.2 1 noname 0.0168 8 C6 0.1162 0.1474 0.2794 C.2 1 noname -0.0481 9 C7 1.9067 1.3600 -0.2612 C.2 1 noname -0.0124 10 C8 0.0352 -2.2578 0.4982 C.2 1 noname 0.0020 11 N2 -0.3173 1.4283 0.2039 N.3 1 noname -0.0266 12 C9 -0.6394 -1.0286 0.5091 C.2 1 noname -0.0515 13 C10 0.7600 2.1918 -0.1180 C.2 1 noname -0.0674 14 C11 3.1653 1.8525 -0.7114 C.2 1 noname -0.0324 15 C12 -0.8918 -3.1906 0.9134 C.2 1 noname -0.0158 16 C13 -1.6884 1.8647 0.3430 C.3 1 noname 0.1340 17 N3 -1.9642 -1.1685 0.8194 N.3 1 noname -0.0329 18 C14 0.8556 3.5995 -0.3653 C.2 1 noname -0.0386 19 C15 3.2378 3.2477 -0.9974 C.2 1 noname -0.0517 20 C16 -2.1403 -2.5146 1.0125 C.2 1 noname -0.0699 21 C17 -0.6974 -4.5350 1.3280 C.2 1 noname -0.0347 22 O2 -2.6814 0.8919 -0.0251 O.3 1 noname -0.3319 23 C18 -2.0261 2.1858 1.7943 C.3 1 noname 0.0341 24 C19 -2.8814 -0.0212 1.0712 C.3 1 noname 0.1771 25 C20 2.1115 4.1078 -0.8130 C.2 1 noname -0.0474 26 C21 -3.2882 -3.2260 1.4806 C.2 1 noname -0.0370 27 C22 -1.8462 -5.2018 1.8359 C.2 1 noname -0.0502 28 C23 -2.5232 0.8560 2.3601 C.3 1 noname 0.2002 29 C24 -4.3998 -0.3486 0.9018 C.3 1 noname -0.0146 30 C25 -3.1122 -4.5612 1.9304 C.2 1 noname -0.0489 31 O3 -1.4657 0.2879 3.1230 O.3 1 noname -0.3753 32 C26 -3.5788 1.2812 3.4111 C.2 1 noname 0.1582 33 O4 -4.1894 0.4124 4.0706 O.2 1 noname -0.2409 34 O5 -3.8394 2.5901 3.6147 O.3 1 noname -0.1991 35 C27 -4.8070 2.9799 4.5781 C.3 1 noname 0.0454 36 H1 4.4514 -3.5883 -0.0548 H 1 noname 0.1317 37 H2 1.9796 -4.0698 -0.7903 H 1 noname 0.0483 38 H3 2.1923 -4.0649 1.0856 H 1 noname 0.0483 39 H4 4.0275 1.1963 -0.8307 H 1 noname 0.0629 40 H5 -1.7189 2.6877 -0.3711 H 1 noname 0.0825 41 H6 0.0020 4.2612 -0.2179 H 1 noname 0.0642 42 H7 4.1748 3.6660 -1.3651 H 1 noname 0.0622 43 H8 0.2739 -5.0251 1.2606 H 1 noname 0.0629 44 H9 -1.0981 2.4429 2.3052 H 1 noname 0.0347 45 H10 -2.8616 2.8859 1.7969 H 1 noname 0.0347 46 H11 2.2124 5.1735 -1.0181 H 1 noname 0.0623 47 H12 -4.2742 -2.7614 1.4942 H 1 noname 0.0642 48 H13 -1.7534 -6.2374 2.1632 H 1 noname 0.0622 49 H14 -4.8618 -0.4482 1.8840 H 1 noname 0.0278 50 H15 -4.8860 0.4570 0.3516 H 1 noname 0.0278 51 H16 -4.5108 -1.2830 0.3516 H 1 noname 0.0278 52 H17 -3.9594 -5.1010 2.3535 H 1 noname 0.0623 53 H18 -1.6554 0.3898 4.0585 H 1 noname 0.2117 54 H19 -4.4079 2.8191 5.5796 H 1 noname 0.0536 55 H20 -5.0454 4.0354 4.4471 H 1 noname 0.0536 56 H21 -5.7105 2.3843 4.4471 H 1 noname 0.0536 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 7 1 8 6 8 1 9 6 9 1 10 7 10 2 11 8 11 1 12 8 12 2 13 9 13 2 14 9 14 1 15 10 15 1 16 10 12 1 17 11 16 1 18 11 13 1 19 12 17 1 20 13 18 1 21 14 19 2 22 15 20 2 23 15 21 1 24 16 22 1 25 16 23 1 26 17 24 1 27 17 20 1 28 18 25 2 29 19 25 1 30 20 26 1 31 21 27 2 32 22 24 1 33 23 28 1 34 24 29 1 35 24 28 1 36 26 30 2 37 27 30 1 38 28 31 1 39 28 32 1 40 32 33 2 41 32 34 1 42 34 35 1 43 3 36 1 44 5 37 1 45 5 38 1 46 14 39 1 47 16 40 1 48 18 41 1 49 19 42 1 50 21 43 1 51 23 44 1 52 23 45 1 53 25 46 1 54 26 47 1 55 27 48 1 56 29 49 1 57 29 50 1 58 29 51 1 59 30 52 1 60 31 53 1 61 35 54 1 62 35 55 1 63 35 56 1 @SUBSTRUCTURE 1 noname 1