@MOLECULE 174582 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 5.0156 2.6022 -0.8209 O.3 1 noname -0.3727 2 C1 4.2770 3.0303 0.3741 C.3 1 noname 0.0684 3 C2 4.3702 2.3978 -2.1241 C.3 1 noname 0.0684 4 C3 2.7552 2.6912 0.3572 C.3 1 noname 0.0322 5 C4 4.4216 4.5490 0.5511 C.3 1 noname -0.0374 6 C5 2.8343 2.6032 -2.1326 C.3 1 noname 0.0322 7 C6 5.0069 3.2742 -3.2030 C.3 1 noname -0.0374 8 N1 2.3712 2.0655 -0.8875 N.3 1 noname -0.0540 9 C7 1.6559 0.9048 -0.9031 C.2 1 noname 0.0988 10 N2 2.0336 -0.1401 -1.6878 N.2 1 noname -0.2206 11 N3 0.5512 0.7669 -0.1377 N.2 1 noname -0.2263 12 C8 1.3610 -1.3126 -1.7060 C.2 1 noname 0.0747 13 C9 -0.1997 -0.3702 -0.1441 C.2 1 noname 0.0853 14 N4 1.7976 -2.3616 -2.4637 N.2 1 noname -0.1876 15 C10 0.1979 -1.4856 -0.9219 C.2 1 noname 0.0238 16 N5 -1.3569 -0.2952 0.5240 N.3 1 noname -0.0754 17 C11 1.1836 -3.5842 -2.5187 C.2 1 noname 0.0638 18 N6 -0.4283 -2.7026 -0.9943 N.2 1 noname -0.2117 19 C12 -1.4659 -0.7572 1.8852 C.3 1 noname 0.0366 20 C13 -2.3923 0.4634 -0.1106 C.3 1 noname 0.0285 21 C14 1.6963 -4.6106 -3.3034 C.2 1 noname -0.0377 22 C15 0.0147 -3.7671 -1.7532 C.2 1 noname 0.0443 23 C16 -2.3920 0.1668 2.7841 C.3 1 noname 0.0625 24 C17 -0.0711 -0.8416 2.5083 C.3 1 noname -0.0469 25 C18 -2.6905 1.7345 0.7645 C.3 1 noname 0.0599 26 C19 3.0641 -4.6895 -3.5377 C.2 1 noname -0.0316 27 C20 0.8411 -5.5582 -3.8537 C.2 1 noname -0.0316 28 O2 -2.6678 1.5015 2.2129 O.3 1 noname -0.3783 29 C21 3.5767 -5.7160 -4.3223 C.2 1 noname -0.0574 30 C22 1.3537 -6.5846 -4.6383 C.2 1 noname -0.0574 31 C23 2.7215 -6.6636 -4.8727 C.2 1 noname -0.0451 32 C24 3.2600 -7.7417 -5.6968 C.3 1 noname -0.0007 33 H1 4.7639 2.4572 1.1632 H 1 noname 0.0613 34 H2 4.5783 1.3426 -2.3010 H 1 noname 0.0613 35 H3 2.5751 1.9345 1.1208 H 1 noname 0.0462 36 H4 2.2051 3.6319 0.3817 H 1 noname 0.0462 37 H5 4.4446 4.7903 1.6138 H 1 noname 0.0257 38 H6 5.3474 4.8828 0.0826 H 1 noname 0.0257 39 H7 3.5755 5.0516 0.0826 H 1 noname 0.0257 40 H8 2.6219 3.6719 -2.1042 H 1 noname 0.0462 41 H9 2.4005 1.9820 -2.9163 H 1 noname 0.0462 42 H10 5.5844 4.0692 -2.7313 H 1 noname 0.0257 43 H11 5.6650 2.6660 -3.8235 H 1 noname 0.0257 44 H12 4.2250 3.7122 -3.8235 H 1 noname 0.0257 45 H13 -1.9053 -1.7471 1.7628 H 1 noname 0.0492 46 H14 -1.9703 0.7891 -1.0613 H 1 noname 0.0459 47 H15 -3.2718 -0.1803 -0.0967 H 1 noname 0.0459 48 H16 -0.5336 -4.7092 -1.7482 H 1 noname 0.0862 49 H17 -3.3701 -0.3119 2.8328 H 1 noname 0.0582 50 H18 -1.8412 0.3757 3.7012 H 1 noname 0.0582 51 H19 -0.1577 -0.8363 3.5949 H 1 noname 0.0247 52 H20 0.4153 -1.7626 2.1870 H 1 noname 0.0247 53 H21 0.5228 0.0141 2.1870 H 1 noname 0.0247 54 H22 -1.8755 2.4375 0.5924 H 1 noname 0.0580 55 H23 -3.7187 2.0303 0.5558 H 1 noname 0.0580 56 H24 3.7347 -3.9465 -3.1061 H 1 noname 0.0629 57 H25 -0.2316 -5.4963 -3.6700 H 1 noname 0.0629 58 H26 4.6493 -5.7779 -4.5061 H 1 noname 0.0625 59 H27 0.6831 -7.3277 -5.0699 H 1 noname 0.0625 60 H28 3.6532 -8.5290 -5.0537 H 1 noname 0.0279 61 H29 2.4682 -8.1482 -6.3261 H 1 noname 0.0279 62 H30 4.0606 -7.3529 -6.3261 H 1 noname 0.0279 @BOND 1 2 1 1 2 3 1 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 6 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 12 15 1 16 13 16 1 17 13 15 1 18 14 17 1 19 15 18 2 20 19 16 1 21 16 20 1 22 17 21 1 23 17 22 2 24 18 22 1 25 19 23 1 26 19 24 1 27 20 25 1 28 21 26 2 29 21 27 1 30 23 28 1 31 25 28 1 32 26 29 1 33 27 30 2 34 29 31 2 35 30 31 1 36 31 32 1 37 2 33 1 38 3 34 1 39 4 35 1 40 4 36 1 41 5 37 1 42 5 38 1 43 5 39 1 44 6 40 1 45 6 41 1 46 7 42 1 47 7 43 1 48 7 44 1 49 19 45 1 50 20 46 1 51 20 47 1 52 22 48 1 53 23 49 1 54 23 50 1 55 24 51 1 56 24 52 1 57 24 53 1 58 25 54 1 59 25 55 1 60 26 56 1 61 27 57 1 62 29 58 1 63 30 59 1 64 32 60 1 65 32 61 1 66 32 62 1 @SUBSTRUCTURE 1 noname 1