@MOLECULE DB04477 73 78 1 SMALL USER_CHARGES @ATOM 1 O1 0.6911 -5.9172 5.4251 O.3 1 noname -0.3488 2 C1 1.1027 -6.0592 4.0548 C.3 1 noname 0.1555 3 C2 1.8139 -6.3557 6.1976 C.3 1 noname 0.1112 4 N1 0.2265 -5.3480 3.1443 N.3 1 noname 0.0258 5 C3 2.5553 -5.5250 4.0703 C.3 1 noname 0.1246 6 C4 3.0625 -5.8171 5.4959 C.3 1 noname 0.1092 7 C5 1.7262 -5.8543 7.6485 C.3 1 noname 0.0722 8 C6 -0.0006 -4.0316 3.2051 C.2 1 noname 0.1246 9 C7 -0.5042 -5.7968 2.0942 C.2 1 noname -0.0362 10 N2 3.2719 -6.1441 3.0784 N.2 1 noname -0.2191 11 O2 4.1203 -6.7748 5.5703 O.3 1 noname -0.3878 12 O3 0.5416 -6.3541 8.2513 O.3 1 noname -0.3934 13 N3 0.5605 -3.1398 4.0514 N.2 1 noname -0.2424 14 C8 -0.9020 -3.6696 2.2085 C.2 1 noname 0.0275 15 N4 -1.2040 -4.7771 1.5201 N.2 1 noname -0.2168 16 C9 3.9881 -5.5612 2.1913 C.2 1 noname 0.0079 17 C10 0.2580 -1.8182 3.9835 C.2 1 noname 0.0508 18 C11 -1.2418 -2.2900 2.1605 C.2 1 noname 0.0745 19 O4 4.0708 -4.2438 2.2008 O.3 1 noname -0.2603 20 C12 4.6763 -6.2671 1.2258 C.2 1 noname 0.0009 21 N5 -0.6437 -1.4266 3.0358 N.2 1 noname -0.2551 22 N6 -2.1132 -1.7900 1.2706 N.3 1 noname -0.0880 23 C13 5.7319 -5.5745 0.5442 C.2 1 noname -0.0075 24 C14 4.3943 -7.6539 0.9388 C.2 1 noname -0.0075 25 C15 -3.5256 -1.6836 1.4636 C.3 1 noname 0.0383 26 C16 6.5381 -6.2756 -0.4069 C.2 1 noname 0.0209 27 C17 5.1897 -8.3612 -0.0109 C.2 1 noname 0.0209 28 C18 -3.9098 -0.4626 0.7166 C.2 1 noname -0.0511 29 C19 -4.2463 -2.9416 0.8831 C.3 1 noname -0.0328 30 O5 7.5451 -5.6496 -1.0523 O.3 1 noname -0.2746 31 C20 6.2534 -7.6571 -0.6595 C.2 1 noname 0.0093 32 O6 4.9457 -9.6593 -0.2902 O.3 1 noname -0.2746 33 C21 -4.0217 -0.5187 -0.7266 C.2 1 noname -0.0482 34 C22 -4.0410 0.7788 1.4150 C.2 1 noname -0.0537 35 C23 -3.9751 -3.1266 -0.6393 C.3 1 noname -0.0474 36 C24 8.7434 -5.7828 -0.3021 C.3 1 noname 0.0423 37 C25 5.6990 -10.4822 0.5884 C.3 1 noname 0.0423 38 C26 -4.2108 0.6762 -1.4777 C.2 1 noname -0.0627 39 C27 -3.9914 -1.8040 -1.4770 C.3 1 noname 0.0079 40 C28 -4.2434 1.9689 0.6481 C.2 1 noname -0.0671 41 C29 -4.3198 1.9193 -0.7795 C.2 1 noname -0.0627 42 H1 0.9811 -7.0839 3.7039 H 1 noname 0.0848 43 H2 1.7859 -7.4452 6.2149 H 1 noname 0.0656 44 H3 2.7190 -4.4898 3.7707 H 1 noname 0.0626 45 H4 3.5579 -4.9626 5.9569 H 1 noname 0.0653 46 H5 2.5469 -6.2992 8.2113 H 1 noname 0.0591 47 H6 1.6047 -4.7713 7.6264 H 1 noname 0.0591 48 H7 -0.5260 -6.8335 1.7581 H 1 noname 0.1016 49 H8 4.3222 -6.9576 6.4909 H 1 noname 0.2106 50 H9 0.6286 -6.3174 9.2066 H 1 noname 0.2101 51 H10 0.7201 -1.1010 4.6620 H 1 noname 0.1062 52 H11 4.0904 -3.9309 3.1082 H 1 noname 0.2199 53 H12 -1.6838 -1.4776 0.4114 H 1 noname 0.1303 54 H13 5.9206 -4.5205 0.7479 H 1 noname 0.0658 55 H14 3.5763 -8.1696 1.4419 H 1 noname 0.0658 56 H15 -3.7408 -1.5833 2.5274 H 1 noname 0.0520 57 H16 -3.7992 -3.8040 1.3775 H 1 noname 0.0286 58 H17 -5.3153 -2.7518 0.9795 H 1 noname 0.0286 59 H18 6.8731 -8.1958 -1.3764 H 1 noname 0.0677 60 H19 -3.9882 0.8169 2.5030 H 1 noname 0.0626 61 H20 -2.9564 -3.5080 -0.7096 H 1 noname 0.0270 62 H21 -4.8073 -3.7230 -1.0132 H 1 noname 0.0270 63 H22 8.5104 -5.7569 0.7624 H 1 noname 0.0535 64 H23 9.2214 -6.7314 -0.5465 H 1 noname 0.0535 65 H24 9.4181 -4.9624 -0.5465 H 1 noname 0.0535 66 H25 5.4624 -10.2238 1.6205 H 1 noname 0.0535 67 H26 5.4499 -11.5282 0.4095 H 1 noname 0.0535 68 H27 6.7628 -10.3263 0.4095 H 1 noname 0.0535 69 H28 -4.2708 0.6400 -2.5654 H 1 noname 0.0625 70 H29 -4.9303 -1.8083 -2.0305 H 1 noname 0.0316 71 H30 -3.0428 -1.7740 -2.0130 H 1 noname 0.0316 72 H31 -4.3407 2.9270 1.1587 H 1 noname 0.0622 73 H32 -4.4631 2.8413 -1.3430 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 6 1 11 6 11 1 12 7 12 1 13 8 13 2 14 8 14 1 15 9 15 2 16 10 16 2 17 13 17 1 18 14 18 2 19 14 15 1 20 16 19 1 21 16 20 1 22 17 21 2 23 18 22 1 24 18 21 1 25 20 23 2 26 20 24 1 27 25 22 1 28 23 26 1 29 24 27 2 30 25 28 1 31 25 29 1 32 26 30 1 33 26 31 2 34 27 32 1 35 27 31 1 36 28 33 2 37 28 34 1 38 29 35 1 39 30 36 1 40 32 37 1 41 33 38 1 42 33 39 1 43 34 40 2 44 35 39 1 45 38 41 2 46 40 41 1 47 2 42 1 48 3 43 1 49 5 44 1 50 6 45 1 51 7 46 1 52 7 47 1 53 9 48 1 54 11 49 1 55 12 50 1 56 17 51 1 57 19 52 1 58 22 53 1 59 23 54 1 60 24 55 1 61 25 56 1 62 29 57 1 63 29 58 1 64 31 59 1 65 34 60 1 66 35 61 1 67 35 62 1 68 36 63 1 69 36 64 1 70 36 65 1 71 37 66 1 72 37 67 1 73 37 68 1 74 38 69 1 75 39 70 1 76 39 71 1 77 40 72 1 78 41 73 1 @SUBSTRUCTURE 1 noname 1