@MOLECULE DB03938 43 44 1 SMALL USER_CHARGES @ATOM 1 S1 2.4135 0.2082 1.8677 S.3 1 noname -0.1346 2 C1 1.5190 0.5503 0.2933 C.3 1 noname 0.0991 3 C2 2.5270 -1.6477 1.9201 C.3 1 noname 0.0178 4 N1 0.5200 -0.4253 0.1214 N.3 1 noname 0.0616 5 C3 0.3786 1.5877 0.1955 C.3 1 noname 0.1517 6 C4 1.5154 -2.3143 1.0963 C.2 1 noname 0.0059 7 C5 0.5933 -1.7477 0.2881 C.2 1 noname 0.0304 8 C6 -0.6037 0.4111 0.0593 C.2 1 noname 0.0897 9 N2 0.0787 2.4472 1.3411 N.2 1 noname -0.2211 10 C7 1.5026 -3.7430 1.1551 C.3 1 noname -0.0410 11 C8 -0.2851 -2.5470 -0.3745 C.2 1 noname 0.1001 12 O1 -1.8401 0.2667 -0.0548 O.2 1 noname -0.2798 13 C9 0.1634 3.7142 1.2270 C.2 1 noname 0.0218 14 O2 -0.7401 -2.1914 -1.4832 O.2 1 noname -0.2531 15 O3 -0.6658 -3.7244 0.1651 O.3 1 noname -0.2143 16 O4 0.5215 4.2507 0.0753 O.3 1 noname -0.2649 17 C10 -0.1297 4.5542 2.3465 C.3 1 noname 0.0116 18 C11 1.1493 4.7977 3.1500 C.3 1 noname -0.0437 19 C12 0.8358 5.6964 4.3479 C.3 1 noname -0.0279 20 C13 2.1148 5.9400 5.1514 C.3 1 noname 0.0913 21 N3 1.8152 6.7987 6.2961 N.3 1 noname -0.3194 22 C14 2.6422 4.6637 5.6254 C.2 1 noname 0.1437 23 O5 3.7867 4.2949 5.2838 O.2 1 noname -0.2496 24 O6 1.8939 3.8820 6.4325 O.3 1 noname -0.2140 25 H1 2.2625 0.7177 -0.4860 H 1 noname 0.0621 26 H2 3.4471 -1.9815 1.4405 H 1 noname 0.0428 27 H3 2.2672 -2.0121 2.9140 H 1 noname 0.0428 28 H4 0.4667 2.4290 -0.4920 H 1 noname 0.0676 29 H5 1.4997 -4.0637 2.1969 H 1 noname 0.0277 30 H6 0.6092 -4.1192 0.6567 H 1 noname 0.0277 31 H7 2.3891 -4.1352 0.6567 H 1 noname 0.0277 32 H8 -0.6447 -3.6593 1.1227 H 1 noname 0.2217 33 H9 0.7176 3.5537 -0.5551 H 1 noname 0.2195 34 H10 -0.4464 5.5073 1.9229 H 1 noname 0.0353 35 H11 -0.8146 3.9811 2.9715 H 1 noname 0.0353 36 H12 1.4566 3.8325 3.5527 H 1 noname 0.0272 37 H13 1.8247 5.3587 2.5041 H 1 noname 0.0272 38 H14 0.5285 6.6616 3.9453 H 1 noname 0.0288 39 H15 0.1604 5.1354 4.9939 H 1 noname 0.0288 40 H16 2.8862 6.4250 4.5533 H 1 noname 0.0571 41 H17 2.5579 7.0953 6.9130 H 1 noname 0.1191 42 H18 0.8655 7.0953 6.4700 H 1 noname 0.1191 43 H19 2.0907 4.0876 7.3493 H 1 noname 0.2213 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 8 1 10 6 10 1 11 6 7 2 12 7 11 1 13 8 12 2 14 9 13 2 15 11 14 2 16 11 15 1 17 13 16 1 18 13 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 20 22 1 24 22 23 2 25 22 24 1 26 2 25 1 27 3 26 1 28 3 27 1 29 5 28 1 30 10 29 1 31 10 30 1 32 10 31 1 33 15 32 1 34 16 33 1 35 17 34 1 36 17 35 1 37 18 36 1 38 18 37 1 39 19 38 1 40 19 39 1 41 20 40 1 42 21 41 1 43 21 42 1 44 24 43 1 @SUBSTRUCTURE 1 noname 1