@MOLECULE 222600 80 84 1 SMALL USER_CHARGES @ATOM 1 O1 2.7575 3.9474 3.1320 O.2 1 noname -0.2544 2 C1 2.2961 4.8331 2.3803 C.2 1 noname 0.1202 3 N1 1.9623 4.6135 1.0132 N.3 1 noname -0.1236 4 N2 2.0466 6.1735 2.7980 N.3 1 noname -0.1232 5 C2 1.5023 3.4236 0.5599 C.2 1 noname -0.0045 6 C3 1.6995 6.5270 4.0702 C.2 1 noname -0.0049 7 C4 2.3560 2.7226 -0.3517 C.2 1 noname -0.0220 8 C5 0.2504 2.8973 1.0271 C.2 1 noname -0.0220 9 C6 2.5069 7.5263 4.7140 C.2 1 noname -0.0197 10 C7 0.6017 5.8899 4.7437 C.2 1 noname -0.0197 11 C8 1.9692 1.4170 -0.7683 C.2 1 noname -0.0130 12 C9 -0.1189 1.6029 0.6019 C.2 1 noname -0.0130 13 C10 2.1854 7.9131 6.0451 C.2 1 noname -0.0093 14 C11 0.2684 6.2952 6.0706 C.2 1 noname -0.0093 15 C12 0.7404 0.8492 -0.2803 C.2 1 noname -0.0182 16 C13 1.0371 7.3379 6.6768 C.2 1 noname -0.0108 17 C14 0.3194 -0.4615 -0.6784 C.2 1 noname 0.0661 18 C15 0.6695 7.8522 8.0295 C.2 1 noname 0.0149 19 N3 -0.8673 -0.9718 -0.2135 N.2 1 noname -0.2063 20 N4 0.9992 -1.2735 -1.5599 N.2 1 noname -0.2021 21 O2 0.6667 7.0449 8.9837 O.2 1 noname -0.2949 22 N5 0.2976 9.3016 8.3172 N.3 1 noname -0.0648 23 C16 -1.3918 -2.1662 -0.5979 C.2 1 noname 0.0833 24 C17 0.5582 -2.4984 -1.9863 C.2 1 noname 0.0903 25 C18 0.5620 9.6566 9.7561 C.3 1 noname 0.0297 26 C19 0.4681 10.3780 7.2786 C.3 1 noname 0.0297 27 N6 -2.6344 -2.4691 -0.1223 N.3 1 noname -0.0791 28 C20 -0.6798 -2.9901 -1.5145 C.2 1 noname 0.0826 29 C21 1.3204 -3.2496 -2.8734 C.2 1 noname 0.1305 30 C22 1.8227 10.5842 9.8827 C.3 1 noname 0.0600 31 C23 1.7878 11.1953 7.5374 C.3 1 noname 0.0600 32 C24 -2.7843 -3.3475 1.0309 C.3 1 noname 0.0282 33 C25 -3.7496 -1.7087 -0.6711 C.3 1 noname 0.0282 34 O3 -1.1644 -4.1850 -1.9144 O.3 1 noname -0.2492 35 O4 2.0614 -2.6767 -3.7012 O.2 1 noname -0.2433 36 O5 1.2603 -4.5979 -2.8410 O.3 1 noname -0.1973 37 O6 1.7667 11.6772 8.9112 O.3 1 noname -0.3786 38 C26 -3.7596 -2.7224 2.0841 C.3 1 noname 0.0599 39 C27 -4.5881 -1.0662 0.4829 C.3 1 noname 0.0599 40 C28 -1.9605 -4.0079 -3.0768 C.3 1 noname 0.0508 41 C29 2.0388 -5.3653 -3.7472 C.3 1 noname 0.0540 42 O7 -3.9897 -1.3135 1.7902 O.3 1 noname -0.3786 43 C30 -2.5097 -5.3621 -3.5300 C.3 1 noname -0.0410 44 C31 1.7876 -6.8543 -3.5012 C.3 1 noname -0.0409 45 H1 2.0575 5.3455 0.3238 H 1 noname 0.1385 46 H2 2.1220 6.9348 2.1386 H 1 noname 0.1385 47 H3 3.2782 3.1721 -0.7199 H 1 noname 0.0639 48 H4 -0.4034 3.4663 1.6881 H 1 noname 0.0639 49 H5 3.3516 7.9846 4.1997 H 1 noname 0.0639 50 H6 0.0265 5.1054 4.2519 H 1 noname 0.0639 51 H7 2.6069 0.8582 -1.4533 H 1 noname 0.0630 52 H8 -1.0633 1.1873 0.9533 H 1 noname 0.0630 53 H9 2.8076 8.6370 6.5715 H 1 noname 0.0631 54 H10 -0.5528 5.8203 6.6075 H 1 noname 0.0631 55 H11 -0.3008 10.2390 10.0796 H 1 noname 0.0459 56 H12 0.8021 8.7165 10.2527 H 1 noname 0.0459 57 H13 0.5907 9.8562 6.3295 H 1 noname 0.0459 58 H14 -0.3694 11.0611 7.4207 H 1 noname 0.0459 59 H15 1.7822 11.0674 10.8589 H 1 noname 0.0580 60 H16 2.6964 9.9965 9.6013 H 1 noname 0.0580 61 H17 2.6325 10.5088 7.4787 H 1 noname 0.0580 62 H18 1.7662 12.0875 6.9117 H 1 noname 0.0580 63 H19 -3.2511 -4.2524 0.6419 H 1 noname 0.0459 64 H20 -1.7938 -3.3964 1.4832 H 1 noname 0.0459 65 H21 -3.2938 -0.9002 -1.2426 H 1 noname 0.0459 66 H22 -4.3800 -2.4428 -1.1729 H 1 noname 0.0459 67 H23 -4.7307 -3.2032 1.9662 H 1 noname 0.0580 68 H24 -3.2586 -2.7362 3.0521 H 1 noname 0.0580 69 H25 -4.5483 0.0155 0.3548 H 1 noname 0.0580 70 H26 -5.5509 -1.5764 0.5126 H 1 noname 0.0580 71 H27 -2.8018 -3.3906 -2.7618 H 1 noname 0.0569 72 H28 -1.2770 -3.6465 -3.8451 H 1 noname 0.0569 73 H29 1.6589 -5.1180 -4.7385 H 1 noname 0.0570 74 H30 3.0768 -5.1513 -3.4924 H 1 noname 0.0570 75 H31 -2.7545 -5.9658 -2.6561 H 1 noname 0.0254 76 H32 -3.4077 -5.2082 -4.1284 H 1 noname 0.0254 77 H33 -1.7582 -5.8771 -4.1284 H 1 noname 0.0254 78 H34 1.7555 -7.0450 -2.4285 H 1 noname 0.0254 79 H35 0.8367 -7.1414 -3.9499 H 1 noname 0.0254 80 H36 2.5918 -7.4374 -3.9499 H 1 noname 0.0254 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 22 25 1 27 22 26 1 28 23 27 1 29 23 28 2 30 24 29 1 31 24 28 1 32 25 30 1 33 26 31 1 34 27 32 1 35 27 33 1 36 28 34 1 37 29 35 2 38 29 36 1 39 30 37 1 40 31 37 1 41 32 38 1 42 33 39 1 43 34 40 1 44 36 41 1 45 38 42 1 46 39 42 1 47 40 43 1 48 41 44 1 49 3 45 1 50 4 46 1 51 7 47 1 52 8 48 1 53 9 49 1 54 10 50 1 55 11 51 1 56 12 52 1 57 13 53 1 58 14 54 1 59 25 55 1 60 25 56 1 61 26 57 1 62 26 58 1 63 30 59 1 64 30 60 1 65 31 61 1 66 31 62 1 67 32 63 1 68 32 64 1 69 33 65 1 70 33 66 1 71 38 67 1 72 38 68 1 73 39 69 1 74 39 70 1 75 40 71 1 76 40 72 1 77 41 73 1 78 41 74 1 79 43 75 1 80 43 76 1 81 43 77 1 82 44 78 1 83 44 79 1 84 44 80 1 @SUBSTRUCTURE 1 noname 1