@MOLECULE 174333 60 64 1 SMALL USER_CHARGES @ATOM 1 O1 6.4600 3.8775 0.8648 O.2 1 noname -0.2598 2 C1 5.3003 3.4683 0.6408 C.2 1 noname 0.0844 3 O2 4.7931 3.5279 -0.6089 O.3 1 noname -0.2191 4 C2 4.5330 2.9518 1.6784 C.2 1 noname 0.0054 5 C3 3.2083 2.4794 1.4464 C.2 1 noname 0.0201 6 C4 5.0497 2.8788 3.0104 C.2 1 noname 0.0031 7 C5 2.4181 1.9437 2.5309 C.2 1 noname -0.0107 8 C6 4.3086 2.3504 4.1132 C.2 1 noname -0.0340 9 C7 1.0813 1.5280 2.2479 C.2 1 noname 0.0304 10 C8 2.9890 1.8774 3.8611 C.2 1 noname -0.0090 11 N1 0.7452 1.0815 0.9837 N.2 1 noname -0.2024 12 C9 0.0472 1.6200 3.2380 C.2 1 noname -0.0084 13 C10 -0.5119 0.7290 0.6051 C.2 1 noname 0.0516 14 C11 -1.2531 1.2458 2.9081 C.2 1 noname -0.0132 15 N2 -0.8132 0.3639 -0.6799 N.2 1 noname -0.2299 16 C12 -1.5317 0.7932 1.5920 C.2 1 noname -0.0100 17 C13 -2.0857 0.0228 -1.0602 C.2 1 noname 0.0954 18 C14 -2.8160 0.4224 1.1639 C.2 1 noname 0.0568 19 N3 -3.0330 0.0563 -0.1070 N.2 1 noname -0.2366 20 N4 -2.5388 -0.3192 -2.3077 N.3 1 noname -0.0528 21 N5 -3.9088 0.5160 1.8894 N.3 1 noname -0.0852 22 C15 -2.1255 0.4656 -3.4577 C.3 1 noname 0.0380 23 C16 -3.5716 -1.3482 -2.4359 C.3 1 noname 0.0299 24 C17 -4.3356 -0.5819 2.7024 C.3 1 noname 0.0365 25 C18 -4.6925 1.6753 1.6212 C.3 1 noname 0.0284 26 C19 -3.3292 0.8351 -4.3857 C.3 1 noname 0.0625 27 C20 -1.0859 -0.2676 -4.3210 C.3 1 noname -0.0468 28 C21 -4.8355 -0.7652 -3.1359 C.3 1 noname 0.0600 29 C22 -5.9025 -0.6846 2.7654 C.3 1 noname 0.0625 30 C23 -3.7781 -0.4155 4.1175 C.3 1 noname -0.0469 31 C24 -6.0572 1.1749 1.0380 C.3 1 noname 0.0599 32 O3 -4.6440 0.4999 -3.8441 O.3 1 noname -0.3783 33 O4 -6.6316 -0.0250 1.6718 O.3 1 noname -0.3783 34 H1 4.6578 2.6378 -0.9421 H 1 noname 0.2216 35 H2 2.7986 2.5279 0.4374 H 1 noname 0.0638 36 H3 6.0599 3.2445 3.1944 H 1 noname 0.0631 37 H4 4.7362 2.3095 5.1150 H 1 noname 0.0623 38 H5 2.4139 1.4632 4.6892 H 1 noname 0.0629 39 H6 0.2510 1.9766 4.2477 H 1 noname 0.0645 40 H7 -2.0362 1.3059 3.6639 H 1 noname 0.0632 41 H8 -1.6874 1.3370 -2.9711 H 1 noname 0.0493 42 H9 -3.1474 -2.1050 -3.0957 H 1 noname 0.0459 43 H10 -3.8498 -1.6094 -1.4149 H 1 noname 0.0459 44 H11 -3.9004 -1.4492 2.2059 H 1 noname 0.0492 45 H12 -4.8733 2.1415 2.5898 H 1 noname 0.0459 46 H13 -4.1571 2.2219 0.8448 H 1 noname 0.0459 47 H14 -3.3426 1.9216 -4.4715 H 1 noname 0.0582 48 H15 -3.2417 0.2187 -5.2804 H 1 noname 0.0582 49 H16 -0.3686 -0.7735 -3.6747 H 1 noname 0.0247 50 H17 -1.5890 -1.0019 -4.9502 H 1 noname 0.0247 51 H18 -0.5631 0.4527 -4.9502 H 1 noname 0.0247 52 H19 -5.1114 -1.4700 -3.9203 H 1 noname 0.0580 53 H20 -5.5465 -0.5230 -2.3461 H 1 noname 0.0580 54 H21 -6.1525 -1.7394 2.6519 H 1 noname 0.0582 55 H22 -6.2167 -0.1429 3.6576 H 1 noname 0.0582 56 H23 -3.6048 -1.3976 4.5576 H 1 noname 0.0247 57 H24 -2.8382 0.1348 4.0754 H 1 noname 0.0247 58 H25 -4.4943 0.1348 4.7278 H 1 noname 0.0247 59 H26 -6.7877 1.9580 1.2411 H 1 noname 0.0580 60 H27 -5.8614 0.8651 0.0115 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 1 9 7 10 2 10 8 10 1 11 9 11 2 12 9 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 21 1 23 18 19 1 24 22 20 1 25 20 23 1 26 24 21 1 27 21 25 1 28 22 26 1 29 22 27 1 30 23 28 1 31 24 29 1 32 24 30 1 33 25 31 1 34 26 32 1 35 28 32 1 36 29 33 1 37 31 33 1 38 3 34 1 39 5 35 1 40 6 36 1 41 8 37 1 42 10 38 1 43 12 39 1 44 14 40 1 45 22 41 1 46 23 42 1 47 23 43 1 48 24 44 1 49 25 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 29 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 31 60 1 @SUBSTRUCTURE 1 noname 1