@MOLECULE 50092788 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2377 2.0663 -4.3493 O.2 1 noname -0.2693 2 C1 -1.3042 1.5080 -3.2328 C.2 1 noname 0.1441 3 N1 -2.0621 0.3065 -2.9878 N.3 1 noname -0.1026 4 C2 -0.5791 2.0366 -1.9661 C.3 1 noname 0.0788 5 C3 -2.2895 -0.2652 -1.7678 C.2 1 noname 0.0498 6 N2 -1.2584 1.6336 -0.7483 N.3 1 noname -0.0752 7 N3 -2.9982 -1.4209 -1.6657 N.2 1 noname -0.2162 8 C4 -1.7918 0.3656 -0.5917 C.2 1 noname 0.0808 9 C5 -1.6621 2.6302 0.1755 C.3 1 noname 0.0054 10 C6 -3.1961 -2.0698 -0.4912 C.2 1 noname 0.0090 11 N4 -1.9918 -0.3321 0.5771 N.2 1 noname -0.2325 12 C7 -0.6302 3.6061 0.7691 C.3 1 noname -0.0369 13 C8 -2.6475 -1.5413 0.7110 C.2 1 noname 0.0400 14 C9 -1.4020 4.4495 1.8224 C.3 1 noname -0.0358 15 C10 -2.7593 -2.2309 1.9943 C.2 1 noname 0.0068 16 C11 -0.6511 5.8146 1.9735 C.3 1 noname -0.0266 17 C12 -1.6708 3.6477 3.1613 C.3 1 noname -0.0266 18 C13 -2.1831 -1.6639 3.1695 C.2 1 noname 0.0276 19 C14 -3.4263 -3.5052 2.1692 C.2 1 noname -0.0095 20 C15 -0.2733 6.2546 3.4210 C.3 1 noname 0.0469 21 C16 -0.5457 3.8447 4.2191 C.3 1 noname 0.0469 22 N5 -2.2799 -2.3349 4.3732 N.2 1 noname -0.2320 23 C17 -3.5270 -4.1986 3.4143 C.2 1 noname -0.0038 24 O2 -0.1414 5.2301 4.4518 O.3 1 noname -0.3812 25 C18 -2.9173 -3.5530 4.5128 C.2 1 noname 0.0259 26 C19 -2.9618 -4.1877 5.8269 C.3 1 noname 0.1010 27 O3 -1.6381 -4.4276 6.2817 O.3 1 noname -0.3840 28 C20 -3.6811 -3.2664 6.8142 C.3 1 noname -0.0306 29 C21 -3.7152 -5.5155 5.7267 C.3 1 noname -0.0306 30 H1 -2.4820 -0.1919 -3.7595 H 1 noname 0.1388 31 H2 0.3957 1.5510 -1.9201 H 1 noname 0.0531 32 H3 -0.6459 3.1244 -1.9804 H 1 noname 0.0531 33 H4 -2.3487 3.2361 -0.4157 H 1 noname 0.0435 34 H5 -2.0376 2.0395 1.0111 H 1 noname 0.0435 35 H6 -3.7798 -2.9901 -0.5129 H 1 noname 0.0863 36 H7 0.1128 3.0114 1.3003 H 1 noname 0.0282 37 H8 -0.3198 4.2783 -0.0309 H 1 noname 0.0282 38 H9 -2.4092 4.6744 1.4718 H 1 noname 0.0305 39 H10 0.3010 5.6764 1.4613 H 1 noname 0.0293 40 H11 -1.3546 6.5693 1.6219 H 1 noname 0.0293 41 H12 -2.5699 4.0784 3.6022 H 1 noname 0.0293 42 H13 -1.6462 2.5906 2.8967 H 1 noname 0.0293 43 H14 -1.6625 -0.7065 3.1474 H 1 noname 0.0846 44 H15 -3.8860 -3.9766 1.3006 H 1 noname 0.0630 45 H16 0.7290 6.6783 3.3578 H 1 noname 0.0566 46 H17 -1.1019 6.8660 3.7786 H 1 noname 0.0566 47 H18 -0.9542 3.5201 5.1762 H 1 noname 0.0566 48 H19 0.3489 3.3679 3.8185 H 1 noname 0.0566 49 H20 -4.0354 -5.1570 3.5192 H 1 noname 0.0643 50 H21 -1.6250 -4.4299 7.2416 H 1 noname 0.2113 51 H22 -3.4438 -3.5703 7.8337 H 1 noname 0.0263 52 H23 -3.3545 -2.2385 6.6561 H 1 noname 0.0263 53 H24 -4.7574 -3.3340 6.6561 H 1 noname 0.0263 54 H25 -3.9273 -5.8894 6.7284 H 1 noname 0.0263 55 H26 -4.6515 -5.3624 5.1902 H 1 noname 0.0263 56 H27 -3.1034 -6.2408 5.1902 H 1 noname 0.0263 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 6 8 1 10 7 10 1 11 8 11 2 12 9 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 21 1 23 18 22 1 24 19 23 2 25 20 24 1 26 21 24 1 27 22 25 2 28 23 25 1 29 25 26 1 30 26 27 1 31 26 28 1 32 26 29 1 33 3 30 1 34 4 31 1 35 4 32 1 36 9 33 1 37 9 34 1 38 10 35 1 39 12 36 1 40 12 37 1 41 14 38 1 42 16 39 1 43 16 40 1 44 17 41 1 45 17 42 1 46 18 43 1 47 19 44 1 48 20 45 1 49 20 46 1 50 21 47 1 51 21 48 1 52 23 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 28 53 1 57 29 54 1 58 29 55 1 59 29 56 1 @SUBSTRUCTURE 1 noname 1