@MOLECULE 71587909 68 67 1 SMALL USER_CHARGES @ATOM 1 O1 -4.7734 3.4305 -0.3313 O.2 1 noname -0.2969 2 N1 -3.9656 1.5460 0.5793 N.3 1 noname -0.0804 3 N2 -5.3383 -2.6686 -1.3732 N.3 1 noname -0.3092 4 C1 4.8593 1.9008 0.8779 C.3 1 noname -0.0533 5 C2 5.8769 0.8844 1.3996 C.3 1 noname -0.0533 6 C3 3.4451 1.3458 1.0596 C.3 1 noname -0.0533 7 C4 7.2911 1.4394 1.2179 C.3 1 noname -0.0533 8 C5 2.4274 2.3623 0.5380 C.3 1 noname -0.0533 9 C6 8.3088 0.4229 1.7395 C.3 1 noname -0.0533 10 C7 1.0132 1.8073 0.7197 C.3 1 noname -0.0533 11 C8 9.7229 0.9779 1.5579 C.3 1 noname -0.0533 12 C9 -0.0044 2.8237 0.1980 C.3 1 noname -0.0528 13 C10 10.7406 -0.0385 2.0795 C.3 1 noname -0.0533 14 C11 -1.4186 2.2687 0.3797 C.3 1 noname -0.0450 15 C12 12.1548 0.5165 1.8978 C.3 1 noname -0.0535 16 C13 -2.4363 3.2851 -0.1420 C.3 1 noname 0.0212 17 C14 13.1725 -0.5000 2.4195 C.3 1 noname -0.0561 18 C15 -3.7858 2.7556 0.0314 C.2 1 noname 0.0372 19 C16 14.5866 0.0550 2.2378 C.3 1 noname -0.0654 20 C17 -5.0779 0.7626 0.2091 C.3 1 noname 0.0039 21 C18 -4.5938 -0.5573 -0.3946 C.3 1 noname -0.0273 22 C19 -5.8008 -1.4074 -0.7964 C.3 1 noname -0.0012 23 C20 -6.4916 -3.4810 -1.7571 C.3 1 noname -0.0136 24 C21 -4.5210 -2.3938 -2.5539 C.3 1 noname -0.0136 25 H1 4.9582 2.8326 1.4348 H 1 noname 0.0266 26 H2 5.0428 2.0885 -0.1800 H 1 noname 0.0266 27 H3 5.6934 0.6967 2.4575 H 1 noname 0.0266 28 H4 5.7780 -0.0474 0.8427 H 1 noname 0.0266 29 H5 3.2616 1.1581 2.1175 H 1 noname 0.0266 30 H6 3.3461 0.4140 0.5028 H 1 noname 0.0266 31 H7 7.3901 2.3711 1.7748 H 1 noname 0.0266 32 H8 7.4746 1.6271 0.1600 H 1 noname 0.0266 33 H9 2.5264 3.2940 1.0948 H 1 noname 0.0266 34 H10 2.6109 2.5500 -0.5199 H 1 noname 0.0266 35 H11 8.1253 0.2352 2.7975 H 1 noname 0.0266 36 H12 8.2098 -0.5088 1.1827 H 1 noname 0.0266 37 H13 0.8297 1.6196 1.7776 H 1 noname 0.0266 38 H14 0.9143 0.8755 0.1628 H 1 noname 0.0266 39 H15 9.8219 1.9097 2.1147 H 1 noname 0.0266 40 H16 9.9065 1.1656 0.4999 H 1 noname 0.0266 41 H17 0.0945 3.7555 0.7549 H 1 noname 0.0267 42 H18 0.1791 3.0114 -0.8599 H 1 noname 0.0267 43 H19 10.5571 -0.2262 3.1374 H 1 noname 0.0266 44 H20 10.6417 -0.9703 1.5227 H 1 noname 0.0266 45 H21 -1.6021 2.0810 1.4376 H 1 noname 0.0271 46 H22 -1.5176 1.3369 -0.1772 H 1 noname 0.0271 47 H23 12.2538 1.4483 2.4547 H 1 noname 0.0266 48 H24 12.3383 0.7042 0.8399 H 1 noname 0.0266 49 H25 -2.3373 4.2169 0.4149 H 1 noname 0.0361 50 H26 -2.2528 3.4729 -1.1999 H 1 noname 0.0361 51 H27 12.9890 -0.6877 3.4774 H 1 noname 0.0264 52 H28 13.0735 -1.4317 1.8626 H 1 noname 0.0264 53 H29 15.3117 -0.6691 2.6094 H 1 noname 0.0230 54 H30 14.6856 0.9868 2.7946 H 1 noname 0.0230 55 H31 14.7702 0.2427 1.1799 H 1 noname 0.0230 56 H32 -5.6872 0.5577 1.0894 H 1 noname 0.0433 57 H33 -5.6734 1.3022 -0.5274 H 1 noname 0.0433 58 H34 -3.3305 1.2094 1.2307 H 1 noname 0.1309 59 H35 -3.9984 -1.0969 0.3419 H 1 noname 0.0293 60 H36 -3.9845 -0.3524 -1.2749 H 1 noname 0.0293 61 H37 -6.4101 -1.6123 0.0839 H 1 noname 0.0430 62 H38 -6.3963 -0.8678 -1.5328 H 1 noname 0.0430 63 H39 -6.1467 -4.4213 -2.1872 H 1 noname 0.0394 64 H40 -7.1009 -3.6858 -0.8768 H 1 noname 0.0394 65 H41 -7.0871 -2.9414 -2.4936 H 1 noname 0.0394 66 H42 -4.1762 -3.3342 -2.9840 H 1 noname 0.0394 67 H43 -5.1165 -1.8542 -3.2904 H 1 noname 0.0394 68 H44 -3.6612 -1.7882 -2.2677 H 1 noname 0.0394 @BOND 1 1 18 2 2 2 18 1 3 2 20 1 4 2 58 1 5 3 22 1 6 3 23 1 7 3 24 1 8 4 5 1 9 4 6 1 10 4 25 1 11 4 26 1 12 5 7 1 13 5 27 1 14 5 28 1 15 6 8 1 16 6 29 1 17 6 30 1 18 7 9 1 19 7 31 1 20 7 32 1 21 8 10 1 22 8 33 1 23 8 34 1 24 9 11 1 25 9 35 1 26 9 36 1 27 10 12 1 28 10 37 1 29 10 38 1 30 11 13 1 31 11 39 1 32 11 40 1 33 12 14 1 34 12 41 1 35 12 42 1 36 13 15 1 37 13 43 1 38 13 44 1 39 14 16 1 40 14 45 1 41 14 46 1 42 15 17 1 43 15 47 1 44 15 48 1 45 16 18 1 46 16 49 1 47 16 50 1 48 17 19 1 49 17 51 1 50 17 52 1 51 19 53 1 52 19 54 1 53 19 55 1 54 20 21 1 55 20 56 1 56 20 57 1 57 21 22 1 58 21 59 1 59 21 60 1 60 22 61 1 61 22 62 1 62 23 63 1 63 23 64 1 64 23 65 1 65 24 66 1 66 24 67 1 67 24 68 1 @SUBSTRUCTURE 1 noname 1