@MOLECULE 47 50 1 SMALL USER_CHARGES @ATOM 1 C1 1.4922 0.0004 -0.0365 C.3 1 noname 0.0424 2 O1 0.0506 -0.0060 -0.0770 O.3 1 noname -0.2662 3 C2 -0.5214 0.5941 1.0168 C.2 1 noname 0.0369 4 C3 -0.8974 -0.1726 2.1434 C.2 1 noname 0.0340 5 C4 -1.4739 0.4611 3.2651 C.2 1 noname 0.0076 6 C5 -1.6402 1.8647 3.2905 C.2 1 noname -0.0322 7 C6 -1.2774 2.6187 2.1508 C.2 1 noname -0.0324 8 C7 -0.7364 1.9868 1.0178 C.2 1 noname -0.0134 9 C8 -2.0864 2.5228 4.4580 C.2 1 noname 0.0532 10 C9 -3.3402 2.3010 5.0713 C.2 1 noname 0.0056 11 C10 -3.6078 3.0324 6.2416 C.2 1 noname 0.0265 12 N1 -4.7109 2.9986 7.0088 N.2 1 noname -0.2263 13 C11 -4.4846 3.8522 8.0221 C.2 1 noname 0.0129 14 C12 -3.2228 4.4126 7.8724 C.2 1 noname -0.0627 15 N2 -2.6939 3.8883 6.7542 N.3 1 noname 0.0048 16 C13 -1.4734 4.0895 6.1787 C.2 1 noname 0.0232 17 N3 -1.2200 3.3997 5.0331 N.2 1 noname -0.2445 18 N4 -0.5485 4.9155 6.7588 N.3 1 noname 0.0503 19 C14 0.8063 4.9545 6.5377 C.2 1 noname 0.0656 20 C15 1.7241 5.5768 7.4427 C.2 1 noname 0.0207 21 C16 3.1057 5.4824 7.1172 C.2 1 noname -0.0030 22 C17 3.5518 4.8281 5.9576 C.2 1 noname -0.0366 23 C18 2.6044 4.2761 5.0906 C.2 1 noname 0.0072 24 N5 1.2970 4.3545 5.4166 N.2 1 noname -0.2423 25 C19 1.3294 6.2605 8.6401 C.2 1 noname 0.0190 26 O2 0.1342 6.5186 8.9065 O.2 1 noname -0.2946 27 N6 2.2022 6.6992 9.5759 N.3 1 noname -0.0857 28 O3 -0.6179 -1.5134 2.1824 O.3 1 noname -0.2665 29 C20 -1.7250 -2.3616 1.8414 C.3 1 noname 0.0424 30 H1 1.8266 0.0019 1.0009 H 1 noname 0.0535 31 H2 1.8738 -0.8879 -0.5400 H 1 noname 0.0535 32 H3 1.8658 0.8921 -0.5400 H 1 noname 0.0535 33 H4 -1.7931 -0.1379 4.1180 H 1 noname 0.0658 34 H5 -1.4164 3.6998 2.1455 H 1 noname 0.0630 35 H6 -0.4829 2.5781 0.1380 H 1 noname 0.0651 36 H7 -4.0664 1.5991 4.6612 H 1 noname 0.0682 37 H8 -5.1969 4.0539 8.8222 H 1 noname 0.0853 38 H9 -2.7321 5.1387 8.5206 H 1 noname 0.0813 39 H10 -0.9096 5.5764 7.4318 H 1 noname 0.1386 40 H11 3.8484 5.9271 7.7796 H 1 noname 0.0632 41 H12 4.6158 4.7500 5.7342 H 1 noname 0.0639 42 H13 2.8854 3.7841 4.1595 H 1 noname 0.0839 43 H14 2.9209 6.0815 9.9253 H 1 noname 0.1274 44 H15 2.1352 7.6445 9.9253 H 1 noname 0.1274 45 H16 -2.1989 -2.7247 2.7534 H 1 noname 0.0535 46 H17 -2.4496 -1.7956 1.2560 H 1 noname 0.0535 47 H18 -1.3671 -3.2086 1.2560 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 2 6 6 7 1 7 7 8 2 8 3 8 1 9 6 9 1 10 9 10 2 11 10 11 1 12 11 12 2 13 12 13 1 14 13 14 2 15 14 15 1 16 11 15 1 17 15 16 1 18 16 17 2 19 9 17 1 20 16 18 1 21 18 19 1 22 19 20 2 23 20 21 1 24 21 22 2 25 22 23 1 26 23 24 2 27 19 24 1 28 20 25 1 29 25 26 2 30 25 27 1 31 4 28 1 32 28 29 1 33 1 30 1 34 1 31 1 35 1 32 1 36 5 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 13 37 1 41 14 38 1 42 18 39 1 43 21 40 1 44 22 41 1 45 23 42 1 46 27 43 1 47 27 44 1 48 29 45 1 49 29 46 1 50 29 47 1 @SUBSTRUCTURE 1 noname 1