@MOLECULE DB04176 41 43 1 SMALL USER_CHARGES @ATOM 1 P1 4.0761 -0.3728 3.5797 P 1 noname 0.0149 2 O1 2.9769 -0.4004 4.5095 O.2 1 noname -0.1967 3 O2 3.6315 -0.9903 2.2408 O.3 1 noname -0.1525 4 O3 4.5186 1.0845 3.3510 O.3 1 noname -0.1645 5 O4 5.2538 -1.1829 4.1527 O.3 1 noname -0.1645 6 C1 4.7154 -0.9631 1.3239 C.3 1 noname 0.0914 7 C2 4.2737 -1.5766 -0.0063 C.3 1 noname 0.1130 8 O5 3.1995 -0.8377 -0.5290 O.3 1 noname -0.3483 9 C3 5.4129 -1.4622 -1.0250 C.3 1 noname 0.1127 10 C4 3.8567 0.2767 -1.1046 C.3 1 noname 0.1577 11 O6 5.4881 -2.6579 -1.7873 O.3 1 noname -0.3873 12 C5 4.9972 -0.3081 -1.9297 C.3 1 noname 0.1257 13 N1 2.9318 1.0554 -1.8608 N.3 1 noname -0.0209 14 O7 4.4834 -0.8238 -3.1489 O.3 1 noname -0.3857 15 C6 2.1503 0.6363 -2.8764 C.2 1 noname -0.0553 16 C7 2.6343 2.3473 -1.5956 C.2 1 noname -0.0363 17 C8 1.3274 1.7302 -3.2182 C.2 1 noname 0.0175 18 C9 2.0628 -0.6234 -3.5513 C.2 1 noname -0.0199 19 N2 1.6535 2.7652 -2.4317 N.2 1 noname -0.2409 20 C10 0.3423 1.6313 -4.2446 C.2 1 noname 0.0233 21 C11 1.0855 -0.7367 -4.5793 C.2 1 noname -0.0115 22 C12 0.2392 0.3676 -4.9108 C.2 1 noname 0.0192 23 O8 -0.6858 0.2139 -5.8821 O.3 1 noname -0.2753 24 C13 -1.9004 -0.2484 -5.3101 C.3 1 noname 0.0423 25 H1 4.6495 1.5159 4.1986 H 1 noname 0.2283 26 H2 5.2210 -1.1604 5.1119 H 1 noname 0.2283 27 H3 4.9269 0.0928 1.1550 H 1 noname 0.0605 28 H4 5.4789 -1.6094 1.7568 H 1 noname 0.0605 29 H5 3.9210 -2.5975 0.1407 H 1 noname 0.0657 30 H6 6.4067 -1.3574 -0.5896 H 1 noname 0.0657 31 H7 4.1927 0.9767 -0.3396 H 1 noname 0.0852 32 H8 5.5355 -3.4122 -1.1955 H 1 noname 0.2106 33 H9 5.7803 0.3778 -2.2525 H 1 noname 0.0674 34 H10 4.4952 -1.7833 -3.1207 H 1 noname 0.2107 35 H11 3.1107 2.9566 -0.8276 H 1 noname 0.1016 36 H12 2.7120 -1.4602 -3.2936 H 1 noname 0.0644 37 H13 -0.2966 2.4750 -4.5055 H 1 noname 0.0673 38 H14 0.9843 -1.6787 -5.1182 H 1 noname 0.0650 39 H15 -1.8243 -0.2194 -4.2231 H 1 noname 0.0535 40 H16 -2.7213 0.3915 -5.6340 H 1 noname 0.0535 41 H17 -2.0881 -1.2721 -5.6340 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 7 6 1 7 7 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 9 12 1 12 10 13 1 13 10 12 1 14 12 14 1 15 13 15 1 16 13 16 1 17 15 17 2 18 15 18 1 19 16 19 2 20 17 20 1 21 17 19 1 22 18 21 2 23 20 22 2 24 21 22 1 25 22 23 1 26 23 24 1 27 4 25 1 28 5 26 1 29 6 27 1 30 6 28 1 31 7 29 1 32 9 30 1 33 10 31 1 34 11 32 1 35 12 33 1 36 14 34 1 37 16 35 1 38 18 36 1 39 20 37 1 40 21 38 1 41 24 39 1 42 24 40 1 43 24 41 1 @SUBSTRUCTURE 1 noname 1