@MOLECULE DB01060 44 46 1 SMALL USER_CHARGES @ATOM 1 S1 2.6906 -0.5921 1.2651 S.3 1 noname -0.1316 2 C1 1.4022 -1.6939 1.9700 C.3 1 noname 0.0376 3 C2 1.7668 0.0334 -0.1970 C.3 1 noname 0.0887 4 C3 0.2152 -0.8111 1.5164 C.3 1 noname 0.1181 5 C4 1.4962 -1.6766 3.4971 C.3 1 noname -0.0486 6 C5 1.3474 -3.0786 1.3216 C.3 1 noname -0.0486 7 N1 0.3595 -0.1821 0.1402 N.3 1 noname -0.0432 8 C6 1.6092 1.5278 -0.3747 C.3 1 noname 0.1135 9 C7 -1.0185 -1.5901 1.5685 C.2 1 noname 0.1448 10 C8 0.2051 1.2910 0.2037 C.2 1 noname 0.0603 11 N2 2.4024 2.2005 0.5773 N.3 1 noname -0.0635 12 O1 -1.9606 -1.2204 2.3020 O.2 1 noname -0.2489 13 O2 -1.1417 -2.7098 0.8244 O.3 1 noname -0.2134 14 O3 -0.7138 2.0492 0.5823 O.2 1 noname -0.2864 15 C9 2.9132 3.4061 0.2921 C.2 1 noname 0.0519 16 O4 2.6865 3.9343 -0.8179 O.2 1 noname -0.2885 17 C10 3.7345 4.1027 1.2779 C.3 1 noname 0.1045 18 N3 2.9519 4.3289 2.4919 N.3 1 noname -0.3166 19 C11 4.1671 5.3857 0.7316 C.2 1 noname -0.0560 20 C12 5.5226 5.6601 0.5919 C.2 1 noname -0.0409 21 C13 3.2235 6.3328 0.3512 C.2 1 noname -0.0409 22 C14 5.9344 6.8815 0.0718 C.2 1 noname -0.0293 23 C15 3.6353 7.5542 -0.1689 C.2 1 noname -0.0293 24 C16 4.9908 7.8286 -0.3086 C.2 1 noname -0.0013 25 O5 5.3908 9.0149 -0.8137 O.3 1 noname -0.2861 26 H1 2.1422 -0.3491 -1.1462 H 1 noname 0.0611 27 H2 0.1367 0.0202 2.2170 H 1 noname 0.0595 28 H3 1.5192 -2.7001 3.8712 H 1 noname 0.0245 29 H4 2.4064 -1.1587 3.7992 H 1 noname 0.0245 30 H5 0.6298 -1.1587 3.9086 H 1 noname 0.0245 31 H6 1.3173 -3.8426 2.0984 H 1 noname 0.0245 32 H7 0.4538 -3.1546 0.7022 H 1 noname 0.0245 33 H8 2.2323 -3.2249 0.7022 H 1 noname 0.0245 34 H9 1.8490 2.0879 -1.2785 H 1 noname 0.0592 35 H10 2.6096 1.8096 1.4852 H 1 noname 0.1319 36 H11 -1.2254 -3.4711 1.4032 H 1 noname 0.2213 37 H12 4.6086 3.4963 1.5152 H 1 noname 0.0611 38 H13 3.4168 4.4071 3.3851 H 1 noname 0.1194 39 H14 1.9464 4.4071 2.4373 H 1 noname 0.1194 40 H15 6.2625 4.9174 0.8902 H 1 noname 0.0627 41 H16 2.1606 6.1176 0.4608 H 1 noname 0.0627 42 H17 6.9973 7.0967 -0.0377 H 1 noname 0.0650 43 H18 2.8954 8.2969 -0.4672 H 1 noname 0.0650 44 H19 5.5938 9.6171 -0.0941 H 1 noname 0.2181 @BOND 1 1 2 1 2 3 1 1 3 2 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 7 1 10 7 10 1 11 8 11 1 12 8 10 1 13 9 12 2 14 9 13 1 15 10 14 2 16 11 15 1 17 15 16 2 18 15 17 1 19 17 18 1 20 17 19 1 21 19 20 2 22 19 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 23 24 1 27 24 25 1 28 3 26 1 29 4 27 1 30 5 28 1 31 5 29 1 32 5 30 1 33 6 31 1 34 6 32 1 35 6 33 1 36 8 34 1 37 11 35 1 38 13 36 1 39 17 37 1 40 18 38 1 41 18 39 1 42 20 40 1 43 21 41 1 44 22 42 1 45 23 43 1 46 25 44 1 @SUBSTRUCTURE 1 noname 1