@MOLECULE 136428 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0896 -4.2732 1.5696 O.2 1 noname -0.2293 2 C1 -0.3310 -4.3755 0.5813 C.2 1 noname 0.1401 3 O2 0.7149 -5.3131 0.3524 O.3 1 noname -0.1849 4 N1 -0.2939 -3.5828 -0.6026 N.3 1 noname -0.0698 5 C2 0.5232 -5.6626 -1.0184 C.3 1 noname 0.0746 6 C3 -0.1818 -2.1927 -0.6007 C.2 1 noname 0.0801 7 C4 -0.2441 -4.5231 -1.6868 C.3 1 noname 0.0523 8 N2 -0.6337 -1.5342 0.5233 N.2 1 noname -0.1913 9 C5 0.3964 -1.4426 -1.6766 C.2 1 noname 0.0215 10 C6 0.4377 -4.2752 -3.0567 C.3 1 noname -0.0281 11 C7 -0.5212 -0.1853 0.5954 C.2 1 noname 0.0187 12 C8 0.4918 -0.0449 -1.5725 C.2 1 noname -0.0351 13 C9 0.2743 -5.5142 -3.9394 C.3 1 noname -0.0612 14 C10 1.9264 -3.9946 -2.8422 C.3 1 noname -0.0612 15 N3 0.0193 0.5188 -0.4269 N.3 1 noname -0.0591 16 C11 -0.8807 0.7011 1.6011 C.2 1 noname 0.0611 17 N4 0.0271 1.7793 -0.1699 N.2 1 noname -0.2971 18 C12 -1.4730 0.3869 2.8563 C.2 1 noname -0.0240 19 C13 -0.5103 1.9402 1.0538 C.2 1 noname 0.0444 20 C14 -1.7658 1.4614 3.7644 C.2 1 noname -0.0246 21 C15 -1.7422 -0.9852 3.1810 C.2 1 noname -0.0246 22 C16 -2.3219 1.1715 5.0259 C.2 1 noname -0.0199 23 C17 -2.2896 -1.2938 4.4322 C.2 1 noname -0.0199 24 C18 -2.5836 -0.2082 5.3169 C.2 1 noname -0.0103 25 C19 -3.3717 -0.5589 6.4271 C.2 1 noname 0.0110 26 N5 -3.5239 -1.8103 6.9105 N.2 1 noname -0.1942 27 N6 -4.2488 0.2702 7.0222 N.3 1 noname 0.0219 28 C20 -4.6323 -1.7592 7.6544 C.2 1 noname 0.0757 29 N7 -5.0441 -0.4808 7.7071 N.2 1 noname -0.2625 30 C21 -4.2904 1.6758 6.9185 C.3 1 noname -0.0025 31 C22 -4.1177 2.2950 8.3069 C.3 1 noname 0.0610 32 O3 -4.1597 3.7105 8.2024 O.3 1 noname -0.3945 33 H1 1.5191 -5.7081 -1.4591 H 1 noname 0.0590 34 H2 -0.1130 -6.5476 -1.0168 H 1 noname 0.0590 35 H3 -1.2949 -4.5598 -1.9742 H 1 noname 0.0504 36 H4 0.7644 -1.9363 -2.5761 H 1 noname 0.0670 37 H5 -0.0187 -3.4196 -3.5545 H 1 noname 0.0314 38 H6 0.9186 0.5820 -2.3553 H 1 noname 0.0815 39 H7 0.1580 -6.3962 -3.3095 H 1 noname 0.0234 40 H8 -0.6081 -5.3982 -4.5687 H 1 noname 0.0234 41 H9 1.1566 -5.6309 -4.5687 H 1 noname 0.0234 42 H10 2.1383 -3.9547 -1.7737 H 1 noname 0.0234 43 H11 2.5156 -4.7892 -3.3000 H 1 noname 0.0234 44 H12 2.1858 -3.0400 -3.3000 H 1 noname 0.0234 45 H13 -0.6268 2.9160 1.5254 H 1 noname 0.0864 46 H14 -1.5656 2.4986 3.4958 H 1 noname 0.0629 47 H15 -1.5313 -1.7915 2.4785 H 1 noname 0.0629 48 H16 -2.5376 1.9695 5.7364 H 1 noname 0.0630 49 H17 -2.4784 -2.3321 4.7052 H 1 noname 0.0630 50 H18 -5.1154 -2.6105 8.1339 H 1 noname 0.1079 51 H19 -3.4236 1.9464 6.3155 H 1 noname 0.0514 52 H20 -5.2947 1.9093 6.5648 H 1 noname 0.0514 53 H21 -4.9847 2.0220 8.9085 H 1 noname 0.0580 54 H22 -3.1136 2.0590 8.6593 H 1 noname 0.0580 55 H23 -4.1711 4.0961 9.0815 H 1 noname 0.2100 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 7 4 1 7 5 7 1 8 6 8 2 9 6 9 1 10 7 10 1 11 8 11 1 12 9 12 2 13 10 13 1 14 10 14 1 15 11 15 1 16 11 16 2 17 12 15 1 18 15 17 1 19 16 18 1 20 16 19 1 21 17 19 2 22 18 20 2 23 18 21 1 24 20 22 1 25 21 23 2 26 22 24 2 27 23 24 1 28 24 25 1 29 25 26 2 30 25 27 1 31 26 28 1 32 27 29 1 33 27 30 1 34 28 29 2 35 30 31 1 36 31 32 1 37 5 33 1 38 5 34 1 39 7 35 1 40 9 36 1 41 10 37 1 42 12 38 1 43 13 39 1 44 13 40 1 45 13 41 1 46 14 42 1 47 14 43 1 48 14 44 1 49 19 45 1 50 20 46 1 51 21 47 1 52 22 48 1 53 23 49 1 54 28 50 1 55 30 51 1 56 30 52 1 57 31 53 1 58 31 54 1 59 32 55 1 @SUBSTRUCTURE 1 noname 1