@MOLECULE DB07406 55 58 1 SMALL USER_CHARGES @ATOM 1 S1 0.0523 -7.3772 1.2804 S.3 1 noname -0.1407 2 C1 -0.5342 -5.9628 0.4072 C.2 1 noname 0.1159 3 C2 -0.5137 -8.6464 0.1983 C.2 1 noname 0.0889 4 N1 -1.2361 -6.5230 -0.6127 N.2 1 noname -0.1710 5 N2 -0.3026 -4.6634 0.6951 N.3 1 noname -0.0928 6 C3 -1.2506 -7.8867 -0.7259 C.2 1 noname 0.0837 7 C4 -0.7391 -3.6163 -0.1673 C.2 1 noname 0.0938 8 C5 -1.9791 -8.5073 -1.7340 C.2 1 noname 0.0478 9 O1 -1.6885 -3.7503 -0.9693 O.2 1 noname -0.2757 10 C6 0.0161 -2.3738 -0.0353 C.2 1 noname -0.0037 11 O2 -2.6301 -7.8188 -2.5492 O.2 1 noname -0.2841 12 N3 -1.9835 -9.8437 -1.8319 N.3 1 noname -0.0666 13 C7 -0.7434 -1.1729 -0.0381 C.2 1 noname 0.0068 14 C8 1.4490 -2.3817 0.0005 C.2 1 noname -0.0057 15 C9 -2.7225 -10.4733 -2.8544 C.3 1 noname 0.0158 16 C10 0.0029 0.0317 -0.0091 C.2 1 noname -0.0039 17 C11 2.1942 -1.1758 0.0556 C.2 1 noname -0.0266 18 C12 -2.5588 -11.9903 -2.7420 C.3 1 noname 0.0107 19 C13 1.4179 0.0091 0.0549 C.2 1 noname -0.0517 20 C14 -0.3704 1.3724 -0.0688 C.2 1 noname 0.0258 21 N4 -3.3251 -12.6431 -3.8023 N.3 1 noname -0.3080 22 N5 1.9001 1.2590 0.0939 N.3 1 noname -0.0218 23 C15 0.8387 2.0780 0.0269 C.2 1 noname -0.0459 24 C16 -1.6970 2.0213 -0.3139 C.3 1 noname -0.0033 25 C17 -3.1686 -14.0927 -3.6949 C.3 1 noname -0.0136 26 C18 -2.8344 -12.1951 -5.1046 C.3 1 noname -0.0136 27 C19 0.8695 3.5486 -0.0530 C.2 1 noname 0.0161 28 C20 -1.5103 3.4502 -0.9226 C.3 1 noname 0.0098 29 C21 -2.4614 2.2196 1.0034 C.3 1 noname -0.0571 30 O3 1.5691 4.3227 0.6355 O.2 1 noname -0.2898 31 N6 -0.0993 3.9285 -1.1180 N.3 1 noname -0.0717 32 H1 -0.4224 -9.7293 0.1140 H 1 noname 0.0765 33 H2 0.1957 -4.4751 1.5532 H 1 noname 0.1398 34 H3 -1.4445 -10.3624 -1.1533 H 1 noname 0.1314 35 H4 -1.8331 -1.1757 -0.0612 H 1 noname 0.0637 36 H5 1.9861 -3.3300 -0.0147 H 1 noname 0.0631 37 H6 -3.7647 -10.2279 -2.6501 H 1 noname 0.0446 38 H7 -2.2591 -10.1496 -3.7864 H 1 noname 0.0446 39 H8 3.2834 -1.1607 0.0955 H 1 noname 0.0642 40 H9 -1.5127 -12.2237 -2.9404 H 1 noname 0.0443 41 H10 -3.0184 -12.3020 -1.8041 H 1 noname 0.0443 42 H11 2.8707 1.5300 0.1605 H 1 noname 0.1529 43 H12 -2.2209 1.3369 -0.9811 H 1 noname 0.0363 44 H13 -3.1379 -14.3779 -2.6433 H 1 noname 0.0394 45 H14 -4.0105 -14.5860 -4.1806 H 1 noname 0.0394 46 H15 -2.2409 -14.3950 -4.1806 H 1 noname 0.0394 47 H16 -2.6014 -13.0620 -5.7229 H 1 noname 0.0394 48 H17 -3.6008 -11.5947 -5.5948 H 1 noname 0.0394 49 H18 -1.9351 -11.5947 -4.9672 H 1 noname 0.0394 50 H19 -1.9208 3.4027 -1.9312 H 1 noname 0.0439 51 H20 -1.9316 4.1438 -0.1949 H 1 noname 0.0439 52 H21 -2.7088 1.2474 1.4298 H 1 noname 0.0237 53 H22 -1.8392 2.7760 1.7044 H 1 noname 0.0237 54 H23 -3.3787 2.7760 0.8110 H 1 noname 0.0237 55 H24 0.1820 4.4744 -1.9199 H 1 noname 0.1313 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 6 1 7 5 7 1 8 6 8 1 9 7 9 2 10 7 10 1 11 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 2 18 15 18 1 19 16 19 2 20 16 20 1 21 17 19 1 22 18 21 1 23 19 22 1 24 20 23 2 25 20 24 1 26 21 25 1 27 21 26 1 28 22 23 1 29 23 27 1 30 24 28 1 31 24 29 1 32 27 30 2 33 27 31 1 34 28 31 1 35 3 32 1 36 5 33 1 37 12 34 1 38 13 35 1 39 14 36 1 40 15 37 1 41 15 38 1 42 17 39 1 43 18 40 1 44 18 41 1 45 22 42 1 46 24 43 1 47 25 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 26 49 1 53 28 50 1 54 28 51 1 55 29 52 1 56 29 53 1 57 29 54 1 58 31 55 1 @SUBSTRUCTURE 1 noname 1