@MOLECULE 111679 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 2.9744 -2.9487 2.4386 O.3 1 noname -0.3894 2 C1 2.8072 -3.1915 3.8276 C.3 1 noname 0.0696 3 C2 4.1670 -3.6620 4.3478 C.3 1 noname -0.0180 4 C3 1.7639 -4.3479 3.9754 C.3 1 noname -0.0106 5 C4 2.4760 -1.7875 4.4304 C.3 1 noname -0.0106 6 C5 4.0687 -3.9462 5.8479 C.3 1 noname -0.0600 7 C6 4.5803 -4.9386 3.6128 C.3 1 noname -0.0600 8 C7 0.3009 -3.9120 4.3416 C.3 1 noname 0.0073 9 C8 1.1704 -1.7500 5.2746 C.3 1 noname 0.0073 10 N1 0.1218 -2.4989 4.6230 N.3 1 noname -0.0899 11 C9 -0.9416 -1.7770 4.1571 C.2 1 noname 0.0559 12 N2 -0.7138 -1.0387 3.0218 N.2 1 noname -0.2414 13 C10 -2.1887 -1.6868 4.8477 C.2 1 noname 0.0211 14 C11 -1.6248 -0.1609 2.5185 C.2 1 noname 0.0406 15 C12 -2.4582 -2.3892 5.9128 C.1 1 noname -0.0116 16 C13 -3.1223 -0.7643 4.3131 C.2 1 noname 0.0305 17 N3 -2.8051 -0.0462 3.1928 N.2 1 noname -0.2628 18 C14 -2.6885 -3.0427 6.8784 C.1 1 noname -0.0264 19 C15 -4.4199 -0.5808 4.9567 C.3 1 noname 0.0410 20 C16 -2.9326 -3.7465 7.9157 C.2 1 noname -0.0258 21 C17 -2.0034 -4.7448 8.3271 C.2 1 noname 0.0130 22 C18 -4.1384 -3.5239 8.6541 C.2 1 noname -0.0243 23 N4 -2.3132 -5.4762 9.4521 N.2 1 noname -0.2633 24 C19 -4.4333 -4.2984 9.8178 C.2 1 noname -0.0315 25 C20 -3.4742 -5.2844 10.1899 C.2 1 noname 0.0173 26 N5 -3.6969 -6.0415 11.2729 N.3 1 noname -0.1209 27 H1 3.0306 -3.7857 1.9719 H 1 noname 0.2108 28 H2 4.9114 -2.8851 4.1732 H 1 noname 0.0326 29 H3 1.6930 -4.7994 2.9858 H 1 noname 0.0309 30 H4 2.1103 -4.9413 4.8216 H 1 noname 0.0309 31 H5 3.2838 -1.5641 5.1272 H 1 noname 0.0309 32 H6 2.2946 -1.1325 3.5782 H 1 noname 0.0309 33 H7 4.0579 -5.0235 6.0136 H 1 noname 0.0234 34 H8 4.9272 -3.5088 6.3576 H 1 noname 0.0234 35 H9 3.1511 -3.5088 6.2412 H 1 noname 0.0234 36 H10 4.8305 -5.7115 4.3396 H 1 noname 0.0234 37 H11 3.7557 -5.2811 2.9876 H 1 noname 0.0234 38 H12 5.4491 -4.7329 2.9876 H 1 noname 0.0234 39 H13 -0.3133 -4.0828 3.4576 H 1 noname 0.0436 40 H14 0.0490 -4.4004 5.2830 H 1 noname 0.0436 41 H15 1.3615 -2.2789 6.2083 H 1 noname 0.0436 42 H16 0.8155 -0.7196 5.2947 H 1 noname 0.0436 43 H17 -1.4194 0.4213 1.6201 H 1 noname 0.1062 44 H18 -4.2943 -0.5986 6.0393 H 1 noname 0.0296 45 H19 -4.8424 0.3778 4.6556 H 1 noname 0.0296 46 H20 -5.0917 -1.3846 4.6556 H 1 noname 0.0296 47 H21 -1.0749 -4.9448 7.7923 H 1 noname 0.0853 48 H22 -4.8397 -2.7563 8.3268 H 1 noname 0.0637 49 H23 -5.3457 -4.1444 10.3938 H 1 noname 0.0656 50 H24 -2.9240 -6.3268 11.8571 H 1 noname 0.1257 51 H25 -4.6375 -6.3268 11.5048 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 5 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 15 18 3 19 16 19 1 20 16 17 1 21 18 20 1 22 20 21 2 23 20 22 1 24 21 23 1 25 22 24 2 26 23 25 2 27 24 25 1 28 25 26 1 29 1 27 1 30 3 28 1 31 4 29 1 32 4 30 1 33 5 31 1 34 5 32 1 35 6 33 1 36 6 34 1 37 6 35 1 38 7 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 8 40 1 43 9 41 1 44 9 42 1 45 14 43 1 46 19 44 1 47 19 45 1 48 19 46 1 49 21 47 1 50 22 48 1 51 24 49 1 52 26 50 1 53 26 51 1 @SUBSTRUCTURE 1 noname 1