@MOLECULE 50302278 61 64 1 SMALL USER_CHARGES @ATOM 1 O1 2.3360 8.6623 -2.0058 O.3 1 noname -0.3786 2 C1 2.3951 7.4089 -2.7508 C.3 1 noname 0.0600 3 C2 1.5164 8.7308 -0.7988 C.3 1 noname 0.0600 4 C3 2.6488 6.1600 -1.8435 C.3 1 noname 0.0296 5 C4 1.3420 7.3789 -0.0365 C.3 1 noname 0.0296 6 N1 2.3740 6.4255 -0.4427 N.3 1 noname -0.0522 7 C5 3.1865 5.8785 0.5054 C.2 1 noname 0.1087 8 N2 3.5649 4.5618 0.6403 N.2 1 noname -0.1975 9 N3 3.6781 6.7817 1.3878 N.2 1 noname -0.2152 10 C6 4.3936 4.1685 1.6459 C.2 1 noname 0.1319 11 C7 4.5126 6.4449 2.3999 C.2 1 noname 0.1086 12 N4 4.8589 5.1252 2.5300 N.2 1 noname -0.1976 13 N5 4.7412 2.9171 1.7732 N.2 1 noname -0.1060 14 N6 4.9272 7.4872 3.1837 N.3 1 noname -0.0553 15 N7 5.4847 2.5797 2.6797 N.2 1 noname -0.1519 16 C8 4.8058 7.4891 4.6315 C.3 1 noname 0.0060 17 C9 5.3889 8.7231 2.5649 C.3 1 noname 0.0060 18 C10 5.8511 1.2612 2.8138 C.3 1 noname 0.0857 19 C11 4.2056 8.7919 5.2764 C.3 1 noname -0.0399 20 C12 4.3914 9.9013 2.8196 C.3 1 noname -0.0399 21 C13 6.7377 1.1171 3.9648 C.2 1 noname -0.0393 22 C14 3.8736 9.9684 4.2884 C.3 1 noname -0.0508 23 C15 7.2414 -0.1339 4.3016 C.2 1 noname -0.0242 24 C16 7.0780 2.2308 4.7237 C.2 1 noname -0.0242 25 C17 8.0855 -0.2711 5.3974 C.2 1 noname 0.0345 26 C18 7.9221 2.0935 5.8195 C.2 1 noname 0.0345 27 O2 8.5748 -1.4861 5.7246 O.3 1 noname -0.2655 28 C19 8.4259 0.8426 6.1563 C.2 1 noname 0.0482 29 O3 8.2527 3.1751 6.5565 O.3 1 noname -0.2655 30 C20 9.8061 -1.6979 5.0498 C.3 1 noname 0.0424 31 O4 9.2457 0.7093 7.2206 O.3 1 noname -0.2663 32 C21 9.4284 3.7685 6.0254 C.3 1 noname 0.0424 33 H1 1.4003 7.2981 -3.1821 H 1 noname 0.0580 34 H2 3.2626 7.5166 -3.4019 H 1 noname 0.0580 35 H3 2.0697 9.3974 -0.1373 H 1 noname 0.0580 36 H4 0.5296 9.0185 -1.1615 H 1 noname 0.0580 37 H5 1.9250 5.3962 -2.1279 H 1 noname 0.0459 38 H6 3.7158 5.9402 -1.8797 H 1 noname 0.0459 39 H7 1.5240 7.5690 1.0213 H 1 noname 0.0459 40 H8 0.3981 6.9374 -0.3564 H 1 noname 0.0459 41 H9 4.1008 6.6825 4.8323 H 1 noname 0.0435 42 H10 5.8366 7.4106 4.9769 H 1 noname 0.0435 43 H11 6.3209 8.9641 3.0761 H 1 noname 0.0435 44 H12 5.3915 8.5192 1.4942 H 1 noname 0.0435 45 H13 4.9307 0.7196 3.0322 H 1 noname 0.0585 46 H14 6.4252 1.0215 1.9188 H 1 noname 0.0585 47 H15 3.2461 8.4896 5.6961 H 1 noname 0.0280 48 H16 4.9889 9.1771 5.9292 H 1 noname 0.0280 49 H17 4.9616 10.8169 2.6627 H 1 noname 0.0280 50 H18 3.5161 9.6922 2.2045 H 1 noname 0.0280 51 H19 2.7877 9.9556 4.1947 H 1 noname 0.0267 52 H20 4.3736 10.8387 4.7135 H 1 noname 0.0267 53 H21 6.9745 -1.0072 3.7065 H 1 noname 0.0654 54 H22 6.6830 3.2117 4.4595 H 1 noname 0.0654 55 H23 10.6024 -1.8349 5.7813 H 1 noname 0.0535 56 H24 9.7296 -2.5878 4.4250 H 1 noname 0.0535 57 H25 10.0314 -0.8336 4.4250 H 1 noname 0.0535 58 H26 9.3855 -0.2230 7.4021 H 1 noname 0.2184 59 H27 10.0723 4.0935 6.8426 H 1 noname 0.0535 60 H28 9.9586 3.0393 5.4130 H 1 noname 0.0535 61 H29 9.1566 4.6283 5.4130 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 2 13 10 13 1 14 11 14 1 15 11 12 1 16 13 15 2 17 14 16 1 18 14 17 1 19 15 18 1 20 16 19 1 21 17 20 1 22 18 21 1 23 19 22 1 24 20 22 1 25 21 23 2 26 21 24 1 27 23 25 1 28 24 26 2 29 25 27 1 30 25 28 2 31 26 29 1 32 26 28 1 33 27 30 1 34 28 31 1 35 29 32 1 36 2 33 1 37 2 34 1 38 3 35 1 39 3 36 1 40 4 37 1 41 4 38 1 42 5 39 1 43 5 40 1 44 16 41 1 45 16 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 18 46 1 50 19 47 1 51 19 48 1 52 20 49 1 53 20 50 1 54 22 51 1 55 22 52 1 56 23 53 1 57 24 54 1 58 30 55 1 59 30 56 1 60 30 57 1 61 31 58 1 62 32 59 1 63 32 60 1 64 32 61 1 @SUBSTRUCTURE 1 noname 1