@MOLECULE 178229 78 83 1 SMALL USER_CHARGES @ATOM 1 O1 7.8162 0.5471 -8.4029 O.2 1 noname -0.2881 2 C1 6.6642 1.0322 -8.3964 C.2 1 noname 0.0391 3 N1 5.6751 0.8155 -7.3026 N.3 1 noname -0.0583 4 C2 6.1275 1.8799 -9.4618 C.2 1 noname 0.0420 5 C3 4.7628 -0.3648 -7.2017 C.3 1 noname 0.0219 6 C4 5.5397 1.8791 -6.2879 C.3 1 noname 0.0357 7 C5 5.5771 3.1642 -9.2022 C.2 1 noname 0.1076 8 C6 6.2117 1.4090 -10.7786 C.2 1 noname 0.0738 9 C7 3.2492 -0.0841 -7.5489 C.3 1 noname -0.0133 10 C8 5.3653 -1.6859 -7.7884 C.3 1 noname -0.0133 11 C9 4.8170 3.1134 -6.8767 C.3 1 noname 0.0843 12 O2 5.5447 3.7575 -7.9477 O.3 1 noname -0.2253 13 N2 5.1566 3.9226 -10.2563 N.2 1 noname -0.2069 14 N3 5.7796 2.2325 -11.7639 N.2 1 noname -0.2357 15 C10 6.7187 0.1464 -11.0631 C.2 1 noname -0.0278 16 C11 2.5365 -1.2148 -8.3475 C.3 1 noname 0.0482 17 C12 4.7921 -1.9899 -9.2044 C.3 1 noname 0.0482 18 C13 4.5473 4.1263 -5.7622 C.3 1 noname -0.0342 19 C14 3.5159 2.5954 -7.4929 C.3 1 noname -0.0342 20 C15 5.2639 3.4829 -11.5577 C.2 1 noname 0.1041 21 C16 6.7899 -0.2935 -12.3797 C.2 1 noname -0.0201 22 C17 7.1544 -0.6763 -10.0309 C.2 1 noname -0.0201 23 O3 3.3475 -1.9214 -9.3416 O.3 1 noname -0.3811 24 N4 4.8877 4.2313 -12.6466 N.3 1 noname -0.0527 25 C18 7.2968 -1.5561 -12.6642 C.2 1 noname -0.0253 26 C19 7.6614 -1.9389 -10.3154 C.2 1 noname -0.0253 27 C20 3.6687 5.0449 -12.5645 C.3 1 noname 0.0325 28 C21 5.6872 4.1175 -13.8804 C.3 1 noname 0.0325 29 C22 7.7326 -2.3788 -11.6320 C.2 1 noname -0.0065 30 C23 3.0614 5.3404 -13.9867 C.3 1 noname 0.0713 31 C24 4.8582 4.4828 -15.1619 C.3 1 noname 0.0713 32 N5 8.2214 -3.5960 -11.9062 N.3 1 noname -0.1350 33 O4 3.4473 4.2778 -14.8947 O.3 1 noname -0.3721 34 C25 3.7104 6.5654 -14.6611 C.3 1 noname -0.0229 35 C26 4.9090 5.9924 -15.4485 C.3 1 noname -0.0229 36 C27 8.0849 -4.5888 -11.0167 C.2 1 noname 0.0382 37 O5 8.5408 -5.7242 -11.2725 O.2 1 noname -0.2747 38 N6 7.4596 -4.3644 -9.8529 N.3 1 noname -0.0587 39 C28 7.3160 -5.4091 -8.9169 C.3 1 noname 0.0011 40 C29 5.8293 -5.6582 -8.6548 C.3 1 noname -0.0521 41 H1 4.7613 -0.5108 -6.1215 H 1 noname 0.0474 42 H2 4.8950 1.4652 -5.5126 H 1 noname 0.0465 43 H3 6.5574 2.1846 -6.0448 H 1 noname 0.0465 44 H4 2.7287 -0.0348 -6.5925 H 1 noname 0.0306 45 H5 3.2516 0.7801 -8.2132 H 1 noname 0.0306 46 H6 6.4320 -1.5064 -7.9225 H 1 noname 0.0306 47 H7 5.0260 -2.4947 -7.1411 H 1 noname 0.0306 48 H8 2.2742 -1.9867 -7.6239 H 1 noname 0.0566 49 H9 1.7566 -0.7331 -8.9372 H 1 noname 0.0566 50 H10 5.1550 -1.2024 -9.8648 H 1 noname 0.0566 51 H11 5.0260 -3.0326 -9.4196 H 1 noname 0.0566 52 H12 4.3232 3.5966 -4.8363 H 1 noname 0.0260 53 H13 5.4282 4.7519 -5.6188 H 1 noname 0.0260 54 H14 3.6982 4.7519 -6.0375 H 1 noname 0.0260 55 H15 2.8224 2.3193 -6.6986 H 1 noname 0.0260 56 H16 3.0699 3.3758 -8.1095 H 1 noname 0.0260 57 H17 3.7283 1.7221 -8.1095 H 1 noname 0.0260 58 H18 6.4481 0.3516 -13.1891 H 1 noname 0.0630 59 H19 7.0986 -0.3313 -8.9985 H 1 noname 0.0630 60 H20 7.3527 -1.9011 -13.6966 H 1 noname 0.0639 61 H21 8.0032 -2.5840 -9.5060 H 1 noname 0.0639 62 H22 2.9528 4.4251 -12.0246 H 1 noname 0.0462 63 H23 3.9933 5.9960 -12.1424 H 1 noname 0.0462 64 H24 6.4727 4.8662 -13.7779 H 1 noname 0.0462 65 H25 5.9470 3.0614 -13.9522 H 1 noname 0.0462 66 H26 1.9801 5.4280 -13.8812 H 1 noname 0.0616 67 H27 5.2067 3.8661 -15.9904 H 1 noname 0.0616 68 H28 8.6926 -3.7651 -12.7834 H 1 noname 0.1384 69 H29 2.9974 6.9637 -15.3830 H 1 noname 0.0294 70 H30 4.1053 7.2076 -13.8739 H 1 noname 0.0294 71 H31 5.8229 6.3861 -15.0036 H 1 noname 0.0294 72 H32 4.7137 6.1373 -16.5110 H 1 noname 0.0294 73 H33 7.1062 -3.4332 -9.6858 H 1 noname 0.1323 74 H34 7.7276 -6.2925 -9.4051 H 1 noname 0.0430 75 H35 7.7653 -5.0358 -7.9967 H 1 noname 0.0430 76 H36 5.6499 -5.6883 -7.5801 H 1 noname 0.0243 77 H37 5.2424 -4.8541 -9.0988 H 1 noname 0.0243 78 H38 5.5365 -6.6096 -9.0988 H 1 noname 0.0243 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 7 12 1 12 7 13 1 13 8 14 2 14 8 15 1 15 9 16 1 16 10 17 1 17 11 18 1 18 11 19 1 19 11 12 1 20 13 20 2 21 14 20 1 22 15 21 2 23 15 22 1 24 16 23 1 25 17 23 1 26 20 24 1 27 21 25 1 28 22 26 2 29 24 27 1 30 24 28 1 31 25 29 2 32 26 29 1 33 27 30 1 34 28 31 1 35 29 32 1 36 30 33 1 37 30 34 1 38 31 35 1 39 31 33 1 40 32 36 1 41 34 35 1 42 36 37 2 43 36 38 1 44 38 39 1 45 39 40 1 46 5 41 1 47 6 42 1 48 6 43 1 49 9 44 1 50 9 45 1 51 10 46 1 52 10 47 1 53 16 48 1 54 16 49 1 55 17 50 1 56 17 51 1 57 18 52 1 58 18 53 1 59 18 54 1 60 19 55 1 61 19 56 1 62 19 57 1 63 21 58 1 64 22 59 1 65 25 60 1 66 26 61 1 67 27 62 1 68 27 63 1 69 28 64 1 70 28 65 1 71 30 66 1 72 31 67 1 73 32 68 1 74 34 69 1 75 34 70 1 76 35 71 1 77 35 72 1 78 38 73 1 79 39 74 1 80 39 75 1 81 40 76 1 82 40 77 1 83 40 78 1 @SUBSTRUCTURE 1 noname 1