@MOLECULE 178223 80 84 1 SMALL USER_CHARGES @ATOM 1 O1 7.3714 10.5862 -5.6177 O.2 1 noname -0.2883 2 C1 6.7661 9.6796 -5.0060 C.2 1 noname 0.0385 3 N1 7.4325 8.8002 -4.0182 N.3 1 noname -0.0603 4 C2 5.3387 9.4029 -5.2105 C.2 1 noname 0.0420 5 C3 7.0750 9.1957 -2.6384 C.3 1 noname 0.0354 6 C4 8.2910 7.7315 -4.3481 C.3 1 noname 0.0145 7 C5 4.3564 9.1872 -4.1969 C.2 1 noname 0.1075 8 C6 4.9583 9.4225 -6.5596 C.2 1 noname 0.0738 9 C7 5.6824 8.6464 -2.2428 C.3 1 noname 0.0843 10 C8 7.4718 6.4486 -4.5032 C.3 1 noname 0.0347 11 O2 4.6097 9.4091 -2.8500 O.3 1 noname -0.2253 12 N2 3.0762 8.8558 -4.5894 N.2 1 noname -0.2069 13 N3 3.6750 9.1388 -6.8488 N.2 1 noname -0.2357 14 C9 5.8731 9.7238 -7.5618 C.2 1 noname -0.0278 15 C10 5.5343 8.6806 -0.7204 C.3 1 noname -0.0342 16 C11 5.5891 7.2242 -2.7994 C.3 1 noname -0.0342 17 C12 8.3608 5.3419 -4.8448 C.2 1 noname 0.0407 18 C13 2.7209 8.8129 -5.9187 C.2 1 noname 0.1040 19 C14 5.4683 9.7360 -8.8915 C.2 1 noname -0.0201 20 C15 7.1926 10.0131 -7.2344 C.2 1 noname -0.0201 21 O3 7.8936 4.1955 -5.0179 O.2 1 noname -0.2954 22 N4 9.6775 5.5551 -4.9727 N.3 1 noname -0.0743 23 N5 1.4564 8.4619 -6.3487 N.3 1 noname -0.0527 24 C16 6.3831 10.0373 -9.8938 C.2 1 noname -0.0253 25 C17 8.1074 10.3145 -8.2366 C.2 1 noname -0.0253 26 C18 10.5360 4.4863 -5.3025 C.3 1 noname -0.0061 27 C19 10.2045 6.8483 -4.7774 C.3 1 noname -0.0061 28 C20 0.6814 7.4278 -5.6448 C.3 1 noname 0.0325 29 C21 0.9523 9.1651 -7.5359 C.3 1 noname 0.0325 30 C22 7.7026 10.3266 -9.5663 C.2 1 noname -0.0065 31 C23 -0.4339 6.8067 -6.5693 C.3 1 noname 0.0713 32 C24 -0.1462 8.3395 -8.2788 C.3 1 noname 0.0713 33 N6 8.5845 10.6171 -10.5325 N.3 1 noname -0.1350 34 O4 0.0005 6.9357 -7.9465 O.3 1 noname -0.3721 35 C25 -1.7367 7.6324 -6.5758 C.3 1 noname -0.0229 36 C26 -1.5376 8.6592 -7.7122 C.3 1 noname -0.0229 37 C27 9.6105 11.4405 -10.2776 C.2 1 noname 0.0382 38 O5 10.4331 11.7116 -11.1789 O.2 1 noname -0.2747 39 N7 9.7546 11.9735 -9.0566 N.3 1 noname -0.0587 40 C28 10.8341 12.8399 -8.7885 C.3 1 noname 0.0011 41 C29 10.7661 13.3040 -7.3322 C.3 1 noname -0.0521 42 H1 7.8084 8.7097 -1.9950 H 1 noname 0.0465 43 H2 7.0003 10.2830 -2.6553 H 1 noname 0.0465 44 H3 8.7093 7.9873 -5.3215 H 1 noname 0.0440 45 H4 8.9482 7.6129 -3.4866 H 1 noname 0.0440 46 H5 7.0523 6.2057 -3.5269 H 1 noname 0.0374 47 H6 6.8134 6.5802 -5.3619 H 1 noname 0.0374 48 H7 5.4968 7.6614 -0.3360 H 1 noname 0.0260 49 H8 6.3860 9.2025 -0.2841 H 1 noname 0.0260 50 H9 4.6144 9.2025 -0.4565 H 1 noname 0.0260 51 H10 5.5425 6.5135 -1.9743 H 1 noname 0.0260 52 H11 4.6911 7.1313 -3.4102 H 1 noname 0.0260 53 H12 6.4673 7.0148 -3.4102 H 1 noname 0.0260 54 H13 4.4336 9.5091 -9.1483 H 1 noname 0.0630 55 H14 7.5100 10.0036 -6.1916 H 1 noname 0.0630 56 H15 6.0657 10.0468 -10.9365 H 1 noname 0.0639 57 H16 9.1421 10.5413 -7.9798 H 1 noname 0.0639 58 H17 10.9078 4.0235 -4.3884 H 1 noname 0.0399 59 H18 9.9881 3.7473 -5.8871 H 1 noname 0.0399 60 H19 11.3758 4.8620 -5.8871 H 1 noname 0.0399 61 H20 10.2866 7.0497 -3.7093 H 1 noname 0.0399 62 H21 11.1913 6.9115 -5.2360 H 1 noname 0.0399 63 H22 9.5430 7.5833 -5.2360 H 1 noname 0.0399 64 H23 1.3996 6.6390 -5.4213 H 1 noname 0.0462 65 H24 0.1795 7.9540 -4.8328 H 1 noname 0.0462 66 H25 0.4769 10.0675 -7.1515 H 1 noname 0.0462 67 H26 1.8090 9.2433 -8.2053 H 1 noname 0.0462 68 H27 -0.5960 5.7719 -6.2676 H 1 noname 0.0616 69 H28 -0.0507 8.5084 -9.3514 H 1 noname 0.0616 70 H29 8.4759 10.2154 -11.4528 H 1 noname 0.1384 71 H30 -2.5510 6.9680 -6.8648 H 1 noname 0.0294 72 H31 -1.7885 8.1809 -5.6353 H 1 noname 0.0294 73 H32 -1.4937 9.6516 -7.2635 H 1 noname 0.0294 74 H33 -2.2704 8.4447 -8.4901 H 1 noname 0.0294 75 H34 9.0681 11.7287 -8.3574 H 1 noname 0.1323 76 H35 11.7299 12.2307 -8.9095 H 1 noname 0.0430 77 H36 10.6741 13.7071 -9.4293 H 1 noname 0.0430 78 H37 10.7354 12.4349 -6.6750 H 1 noname 0.0243 79 H38 11.6462 13.9038 -7.1005 H 1 noname 0.0243 80 H39 9.8682 13.9038 -7.1835 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 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 10 17 1 18 12 18 2 19 13 18 1 20 14 19 2 21 14 20 1 22 17 21 2 23 17 22 1 24 18 23 1 25 19 24 1 26 20 25 2 27 22 26 1 28 22 27 1 29 23 28 1 30 23 29 1 31 24 30 2 32 25 30 1 33 28 31 1 34 29 32 1 35 30 33 1 36 31 34 1 37 31 35 1 38 32 36 1 39 32 34 1 40 33 37 1 41 35 36 1 42 37 38 2 43 37 39 1 44 39 40 1 45 40 41 1 46 5 42 1 47 5 43 1 48 6 44 1 49 6 45 1 50 10 46 1 51 10 47 1 52 15 48 1 53 15 49 1 54 15 50 1 55 16 51 1 56 16 52 1 57 16 53 1 58 19 54 1 59 20 55 1 60 24 56 1 61 25 57 1 62 26 58 1 63 26 59 1 64 26 60 1 65 27 61 1 66 27 62 1 67 27 63 1 68 28 64 1 69 28 65 1 70 29 66 1 71 29 67 1 72 31 68 1 73 32 69 1 74 33 70 1 75 35 71 1 76 35 72 1 77 36 73 1 78 36 74 1 79 39 75 1 80 40 76 1 81 40 77 1 82 41 78 1 83 41 79 1 84 41 80 1 @SUBSTRUCTURE 1 noname 1