@MOLECULE DB02253 74 74 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5724 4.0761 -1.2838 O.3 1 noname -0.3926 2 C1 -0.3191 2.6794 -1.3217 C.3 1 noname 0.0587 3 C2 -1.5738 1.9090 -0.8046 C.3 1 noname -0.0054 4 C3 0.9689 2.3575 -0.4804 C.3 1 noname -0.0175 5 C4 -1.6775 1.9740 0.6516 C.2 1 noname -0.0594 6 C5 0.7384 2.5048 1.0581 C.3 1 noname -0.0079 7 C6 -0.6386 2.2295 1.4760 C.2 1 noname -0.0548 8 C7 -2.9613 1.7531 1.2415 C.3 1 noname -0.0432 9 C8 1.6946 1.5753 1.8082 C.3 1 noname -0.0557 10 C9 1.0597 3.9238 1.5314 C.3 1 noname -0.0557 11 C10 -0.8876 2.2313 2.7825 C.2 1 noname -0.0548 12 C11 -0.1741 3.0063 3.5944 C.2 1 noname -0.0561 13 C12 -0.4230 3.0081 4.9008 C.2 1 noname -0.0559 14 C13 0.2905 3.7831 5.7127 C.2 1 noname -0.0578 15 C14 -1.4579 2.1767 5.4326 C.3 1 noname -0.0398 16 C15 0.0416 3.7849 7.0192 C.2 1 noname -0.0594 17 C16 0.7551 4.5599 7.8311 C.2 1 noname -0.0578 18 C17 0.5061 4.5617 9.1376 C.2 1 noname -0.0563 19 C18 1.2197 5.3367 9.9494 C.2 1 noname -0.0581 20 C19 -0.5287 3.7303 9.6694 C.3 1 noname -0.0398 21 C20 2.1821 6.1099 9.4548 C.2 1 noname -0.0605 22 C21 2.8957 6.8849 10.2667 C.2 1 noname -0.0605 23 C22 3.8582 7.6581 9.7721 C.2 1 noname -0.0581 24 C23 4.5717 8.4331 10.5839 C.2 1 noname -0.0563 25 C24 4.3227 8.4349 11.8904 C.2 1 noname -0.0580 26 C25 5.6066 9.2645 10.0521 C.3 1 noname -0.0398 27 C26 4.5439 9.5327 12.6080 C.2 1 noname -0.0597 28 C27 4.2949 9.5345 13.9145 C.2 1 noname -0.0573 29 C28 4.5161 10.6322 14.6321 C.2 1 noname -0.0527 30 C29 4.2484 10.6341 16.0368 C.3 1 noname 0.0643 31 C30 5.0215 11.8106 13.9990 C.3 1 noname -0.0413 32 O2 2.9075 11.0434 16.2626 O.3 1 noname -0.3919 33 H1 -0.6252 4.3671 -0.3705 H 1 noname 0.2104 34 H2 -0.1533 2.4500 -2.3743 H 1 noname 0.0603 35 H3 -2.4557 2.4304 -1.1767 H 1 noname 0.0339 36 H4 -1.4280 0.8532 -1.0330 H 1 noname 0.0339 37 H5 1.1876 1.3034 -0.6512 H 1 noname 0.0302 38 H6 1.7038 3.1169 -0.7475 H 1 noname 0.0302 39 H7 -2.8697 1.7688 2.3275 H 1 noname 0.0276 40 H8 -3.6473 2.5381 0.9233 H 1 noname 0.0276 41 H9 -3.3454 0.7839 0.9233 H 1 noname 0.0276 42 H10 1.5603 1.7058 2.8820 H 1 noname 0.0239 43 H11 1.4819 0.5408 1.5385 H 1 noname 0.0239 44 H12 2.7226 1.8171 1.5385 H 1 noname 0.0239 45 H13 1.0658 3.9507 2.6211 H 1 noname 0.0239 46 H14 2.0391 4.2193 1.1552 H 1 noname 0.0239 47 H15 0.3031 4.6124 1.1552 H 1 noname 0.0239 48 H16 -1.6764 1.5976 3.1878 H 1 noname 0.0625 49 H17 0.6148 3.6400 3.1890 H 1 noname 0.0625 50 H18 1.0793 4.4168 5.3073 H 1 noname 0.0625 51 H19 -1.4229 2.2049 6.5217 H 1 noname 0.0279 52 H20 -2.4272 2.5396 5.0908 H 1 noname 0.0279 53 H21 -1.3124 1.1520 5.0908 H 1 noname 0.0279 54 H22 -0.7473 3.1512 7.4246 H 1 noname 0.0622 55 H23 1.5439 5.1936 7.4257 H 1 noname 0.0625 56 H24 1.0156 5.3382 11.0202 H 1 noname 0.0625 57 H25 -0.4937 3.7585 10.7584 H 1 noname 0.0279 58 H26 -1.4980 4.0932 9.3275 H 1 noname 0.0279 59 H27 -0.3833 2.7056 9.3275 H 1 noname 0.0279 60 H28 2.3862 6.1084 8.3841 H 1 noname 0.0622 61 H29 2.6916 6.8864 11.3374 H 1 noname 0.0622 62 H30 4.0622 7.6567 8.7013 H 1 noname 0.0625 63 H31 3.9375 7.5367 12.3731 H 1 noname 0.0625 64 H32 6.1674 9.7151 10.8710 H 1 noname 0.0279 65 H33 6.2779 8.6622 9.4400 H 1 noname 0.0279 66 H34 5.1631 10.0499 9.4400 H 1 noname 0.0279 67 H35 4.9292 10.4309 12.1254 H 1 noname 0.0622 68 H36 3.9097 8.6363 14.3971 H 1 noname 0.0622 69 H37 4.3206 9.6003 16.3746 H 1 noname 0.0611 70 H38 4.8871 11.3981 16.4801 H 1 noname 0.0611 71 H39 5.3294 12.5281 14.7595 H 1 noname 0.0277 72 H40 5.8782 11.5500 13.3774 H 1 noname 0.0277 73 H41 4.2424 12.2517 13.3774 H 1 noname 0.0277 74 H42 2.7430 11.0936 17.2071 H 1 noname 0.2104 @BOND 1 2 1 1 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 10 1 10 6 7 1 11 7 11 1 12 11 12 2 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 16 17 2 18 17 18 1 19 18 19 2 20 18 20 1 21 19 21 1 22 21 22 2 23 22 23 1 24 23 24 2 25 24 25 1 26 24 26 1 27 25 27 2 28 27 28 1 29 28 29 2 30 29 30 1 31 29 31 1 32 30 32 1 33 1 33 1 34 2 34 1 35 3 35 1 36 3 36 1 37 4 37 1 38 4 38 1 39 8 39 1 40 8 40 1 41 8 41 1 42 9 42 1 43 9 43 1 44 9 44 1 45 10 45 1 46 10 46 1 47 10 47 1 48 11 48 1 49 12 49 1 50 14 50 1 51 15 51 1 52 15 52 1 53 15 53 1 54 16 54 1 55 17 55 1 56 19 56 1 57 20 57 1 58 20 58 1 59 20 59 1 60 21 60 1 61 22 61 1 62 23 62 1 63 25 63 1 64 26 64 1 65 26 65 1 66 26 66 1 67 27 67 1 68 28 68 1 69 30 69 1 70 30 70 1 71 31 71 1 72 31 72 1 73 31 73 1 74 32 74 1 @SUBSTRUCTURE 1 noname 1