@MOLECULE DB07095 57 59 1 SMALL USER_CHARGES @ATOM 1 O1 -3.1466 0.0935 0.1230 O.2 1 noname -0.2904 2 C1 -2.7538 -0.8406 -0.6089 C.2 1 noname 0.0474 3 N1 -1.3931 -1.0641 -1.0465 N.3 1 noname -0.0715 4 C2 -3.6308 -1.9535 -1.2024 C.3 1 noname 0.0906 5 C3 -0.6053 -0.3146 -0.0779 C.3 1 noname 0.0278 6 N2 -4.9748 -2.1280 -0.6535 N.3 1 noname -0.0618 7 C4 -4.0381 -1.7064 -2.6618 C.3 1 noname -0.0274 8 C5 0.7294 -0.1864 -0.6376 C.2 1 noname -0.0443 9 C6 -5.4185 -1.6967 0.6800 C.2 1 noname 0.0453 10 C7 -5.6295 -3.1514 -1.4740 C.3 1 noname 0.0067 11 C8 -5.1757 -2.7277 -2.8762 C.3 1 noname -0.0379 12 C9 1.6878 -1.2351 -0.4318 C.2 1 noname -0.0439 13 C10 1.0205 0.9747 -1.4253 C.2 1 noname -0.0439 14 O2 -4.6625 -1.6465 1.6742 O.2 1 noname -0.2945 15 C11 -6.8936 -1.3169 0.7273 C.3 1 noname 0.0217 16 C12 2.9744 -1.1204 -1.0398 C.2 1 noname -0.0343 17 C13 2.3061 1.0914 -2.0354 C.2 1 noname -0.0343 18 C14 -7.1769 -0.7956 2.1225 C.3 1 noname -0.0421 19 C15 3.2589 0.0405 -1.8315 C.2 1 noname -0.0251 20 C16 -8.6648 -0.5055 2.2968 C.3 1 noname -0.0409 21 C17 4.4835 0.1488 -2.4132 C.2 1 noname -0.0768 22 C18 -8.8942 0.1549 3.6471 C.3 1 noname -0.0504 23 C19 -9.5660 -1.7604 2.4071 C.3 1 noname -0.0504 24 N3 4.7641 1.1703 -3.1227 N.2 1 noname -0.2746 25 N4 5.3747 -0.7964 -2.2444 N.3 1 noname -0.1374 26 C20 -10.4401 0.0598 3.6978 C.3 1 noname -0.0530 27 C21 -10.8723 -1.2465 3.0060 C.3 1 noname -0.0530 28 H1 -1.0722 -1.6091 -1.8341 H 1 noname 0.1314 29 H2 -2.9983 -2.8111 -0.9732 H 1 noname 0.0568 30 H3 -1.0300 0.6875 -0.0174 H 1 noname 0.0483 31 H4 -0.5237 -0.9270 0.8201 H 1 noname 0.0483 32 H5 -4.4613 -0.7043 -2.7303 H 1 noname 0.0288 33 H6 -3.2006 -1.9891 -3.2997 H 1 noname 0.0288 34 H7 -5.1834 -4.1151 -1.2284 H 1 noname 0.0436 35 H8 -6.7072 -3.0120 -1.3882 H 1 noname 0.0436 36 H9 -6.0081 -2.2016 -3.3437 H 1 noname 0.0280 37 H10 -4.7453 -3.6050 -3.3591 H 1 noname 0.0280 38 H11 1.4422 -2.1053 0.1769 H 1 noname 0.0626 39 H12 0.2745 1.7581 -1.5586 H 1 noname 0.0626 40 H13 -7.0374 -0.4854 0.0374 H 1 noname 0.0361 41 H14 -7.4695 -2.2340 0.6031 H 1 noname 0.0361 42 H15 3.7224 -1.9012 -0.9026 H 1 noname 0.0630 43 H16 2.5542 1.9622 -2.6423 H 1 noname 0.0630 44 H17 -6.9344 -1.6065 2.8093 H 1 noname 0.0274 45 H18 -6.6607 0.1609 2.2045 H 1 noname 0.0274 46 H19 -8.9081 0.0967 1.4214 H 1 noname 0.0303 47 H20 -8.4695 -0.4806 4.4242 H 1 noname 0.0269 48 H21 -8.6007 1.2024 3.5789 H 1 noname 0.0269 49 H22 -9.7821 -2.1100 1.3975 H 1 noname 0.0269 50 H23 -9.1148 -2.4367 3.1331 H 1 noname 0.0269 51 H24 4.9786 1.9510 -2.5189 H 1 noname 0.1888 52 H25 5.0819 -1.7608 -2.1793 H 1 noname 0.1257 53 H26 6.3547 -0.5606 -2.1793 H 1 noname 0.1257 54 H27 -10.7213 -0.0296 4.7471 H 1 noname 0.0266 55 H28 -10.8313 0.8807 3.0967 H 1 noname 0.0266 56 H29 -11.5435 -0.9935 2.1853 H 1 noname 0.0266 57 H30 -11.1918 -1.9511 3.7739 H 1 noname 0.0266 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 2 14 9 15 1 15 10 11 1 16 12 16 1 17 13 17 2 18 15 18 1 19 16 19 2 20 17 19 1 21 18 20 1 22 19 21 1 23 20 22 1 24 20 23 1 25 21 24 2 26 21 25 1 27 22 26 1 28 23 27 1 29 26 27 1 30 3 28 1 31 4 29 1 32 5 30 1 33 5 31 1 34 7 32 1 35 7 33 1 36 10 34 1 37 10 35 1 38 11 36 1 39 11 37 1 40 12 38 1 41 13 39 1 42 15 40 1 43 15 41 1 44 16 42 1 45 17 43 1 46 18 44 1 47 18 45 1 48 20 46 1 49 22 47 1 50 22 48 1 51 23 49 1 52 23 50 1 53 24 51 1 54 25 52 1 55 25 53 1 56 26 54 1 57 26 55 1 58 27 56 1 59 27 57 1 @SUBSTRUCTURE 1 noname 1