@MOLECULE 76966392 74 76 1 SMALL USER_CHARGES @ATOM 1 O1 4.3476 -5.4828 2.7185 O.3 1 noname -0.3913 2 O2 0.9404 -2.8269 0.6608 O.2 1 noname -0.2904 3 O3 3.4594 -2.8061 -1.5667 O.2 1 noname -0.2914 4 O4 6.5444 -7.9650 -0.8613 O.2 1 noname -0.3027 5 N1 4.1141 -1.5347 0.3538 N.3 1 noname -0.0545 6 N2 2.8071 -4.0636 0.8763 N.3 1 noname -0.0720 7 N3 4.9907 -1.2933 -1.8760 N.3 1 noname -0.0712 8 N4 5.6208 -7.6969 1.2097 N.3 1 noname -0.0817 9 C1 2.9847 -1.6968 1.2870 C.3 1 noname 0.0941 10 C2 2.1458 -5.2658 0.5573 C.3 1 noname 0.0206 11 C3 3.2154 -6.3352 0.7247 C.3 1 noname -0.0092 12 C4 3.6320 -6.5987 2.1941 C.3 1 noname 0.0717 13 C5 2.0671 -0.3927 1.3808 C.3 1 noname -0.0224 14 C6 4.5259 -7.8474 2.1663 C.3 1 noname 0.0438 15 C7 2.1680 -2.8824 0.9362 C.2 1 noname 0.0473 16 C8 1.5864 -5.3101 -0.8919 C.3 1 noname -0.0118 17 C9 5.3414 -0.9197 0.8333 C.3 1 noname 0.0091 18 C10 5.7811 0.2726 -0.0720 C.3 1 noname -0.0267 19 C11 5.0805 -8.1711 3.5618 C.3 1 noname -0.0094 20 C12 4.1605 -1.9346 -0.9984 C.2 1 noname -0.0331 21 C13 2.7111 0.9543 1.7431 C.3 1 noname -0.0608 22 C14 0.8841 -0.3939 2.3805 C.3 1 noname -0.0608 23 C15 5.5094 0.0216 -1.5899 C.3 1 noname 0.0052 24 C16 0.6846 -6.4463 -1.2165 C.2 1 noname -0.0543 25 C17 5.9360 -9.3616 3.6436 C.2 1 noname -0.0542 26 C18 0.1928 -6.5224 -2.5415 C.2 1 noname -0.0568 27 C19 0.3776 -7.4848 -0.2887 C.2 1 noname -0.0568 28 C20 6.5572 -9.6202 4.8856 C.2 1 noname -0.0568 29 C21 6.1663 -10.2153 2.5303 C.2 1 noname -0.0568 30 C22 5.5990 -8.1776 -0.0725 C.2 1 noname 0.0311 31 C23 -0.5081 -7.6772 -2.9410 C.2 1 noname -0.0604 32 C24 -0.1855 -8.6827 -0.7354 C.2 1 noname -0.0604 33 C25 -0.6683 -8.7659 -2.0513 C.2 1 noname -0.0616 34 C26 7.4235 -10.7262 4.9806 C.2 1 noname -0.0604 35 C27 7.0844 -11.2618 2.6162 C.2 1 noname -0.0604 36 C28 7.6955 -11.5351 3.8504 C.2 1 noname -0.0616 37 H1 3.3971 -1.9562 2.2811 H 1 noname 0.0572 38 H2 1.3385 -5.4241 1.2887 H 1 noname 0.0473 39 H3 2.8961 -7.2642 0.2399 H 1 noname 0.0309 40 H4 4.0982 -6.0423 0.1563 H 1 noname 0.0309 41 H5 2.7211 -6.7728 2.7808 H 1 noname 0.0617 42 H6 1.6652 -0.2421 0.3788 H 1 noname 0.0318 43 H7 3.8753 -8.6983 1.9188 H 1 noname 0.0499 44 H8 3.7517 -4.1038 1.0972 H 1 noname 0.1313 45 H9 1.0817 -4.3703 -1.1155 H 1 noname 0.0332 46 H10 2.4037 -5.2914 -1.6129 H 1 noname 0.0332 47 H11 5.1960 -0.5665 1.8541 H 1 noname 0.0436 48 H12 6.1324 -1.6629 0.7327 H 1 noname 0.0436 49 H13 5.2648 1.1788 0.2446 H 1 noname 0.0293 50 H14 6.8493 0.4115 0.0944 H 1 noname 0.0293 51 H15 4.2552 -8.2676 4.2673 H 1 noname 0.0333 52 H16 5.6865 -7.3435 3.9304 H 1 noname 0.0333 53 H17 0.3602 0.5603 2.3246 H 1 noname 0.0234 54 H18 0.1965 -1.2013 2.1288 H 1 noname 0.0234 55 H19 1.2632 -0.5415 3.3918 H 1 noname 0.0234 56 H20 1.9453 1.7297 1.7621 H 1 noname 0.0234 57 H21 3.1785 0.8810 2.7251 H 1 noname 0.0234 58 H22 3.4664 1.2077 0.9992 H 1 noname 0.0234 59 H23 4.8163 0.7749 -1.9644 H 1 noname 0.0433 60 H24 6.4008 0.2072 -2.1890 H 1 noname 0.0433 61 H25 5.1699 -1.7168 -2.7309 H 1 noname 0.1323 62 H26 6.3998 -7.2029 1.4930 H 1 noname 0.1311 63 H27 5.1533 -5.3300 2.1820 H 1 noname 0.2105 64 H28 0.3611 -5.7656 -3.2294 H 1 noname 0.0625 65 H29 0.6215 -7.4447 0.7087 H 1 noname 0.0625 66 H30 6.3831 -9.0279 5.7207 H 1 noname 0.0625 67 H31 5.6832 -10.1008 1.6369 H 1 noname 0.0625 68 H32 4.7614 -8.6298 -0.4470 H 1 noname 0.1231 69 H33 -0.8942 -7.7213 -3.8887 H 1 noname 0.0622 70 H34 -0.2259 -9.4852 -0.0932 H 1 noname 0.0622 71 H35 -1.1274 -9.6248 -2.3536 H 1 noname 0.0622 72 H36 7.8446 -10.9439 5.8877 H 1 noname 0.0622 73 H37 7.2906 -11.8225 1.7877 H 1 noname 0.0622 74 H38 8.3216 -12.3389 3.9228 H 1 noname 0.0622 @BOND 1 12 1 1 2 1 63 1 3 2 15 2 4 3 20 2 5 4 30 2 6 5 9 1 7 5 17 1 8 5 20 1 9 10 6 1 10 6 15 1 11 6 44 1 12 7 20 1 13 7 23 1 14 7 61 1 15 14 8 1 16 8 30 1 17 8 62 1 18 9 13 1 19 9 15 1 20 9 37 1 21 10 11 1 22 10 16 1 23 10 38 1 24 11 12 1 25 11 39 1 26 11 40 1 27 12 14 1 28 12 41 1 29 13 21 1 30 13 22 1 31 13 42 1 32 14 19 1 33 14 43 1 34 16 24 1 35 16 45 1 36 16 46 1 37 17 18 1 38 17 47 1 39 17 48 1 40 18 23 1 41 18 49 1 42 18 50 1 43 19 25 1 44 19 51 1 45 19 52 1 46 21 56 1 47 21 57 1 48 21 58 1 49 22 53 1 50 22 54 1 51 22 55 1 52 23 59 1 53 23 60 1 54 24 26 2 55 24 27 1 56 25 28 2 57 25 29 1 58 26 31 1 59 26 64 1 60 27 32 2 61 27 65 1 62 28 34 1 63 28 66 1 64 29 35 2 65 29 67 1 66 30 68 1 67 31 33 2 68 31 69 1 69 32 33 1 70 32 70 1 71 33 71 1 72 34 36 2 73 34 72 1 74 35 36 1 75 35 73 1 76 36 74 1 @SUBSTRUCTURE 1 noname 1