@MOLECULE 50300087 69 73 1 SMALL USER_CHARGES @ATOM 1 O1 -2.0110 -4.6252 -1.1162 O.2 1 noname -0.2522 2 C1 -1.3165 -4.8929 -2.1205 C.2 1 noname 0.0503 3 O2 -0.9635 -6.1707 -2.3760 O.3 1 noname -0.2025 4 N1 -0.9225 -3.9116 -2.9435 N.3 1 noname -0.0285 5 C2 -1.8114 -7.2358 -1.9723 C.3 1 noname 0.0467 6 C3 -0.0889 -4.2442 -4.1463 C.3 1 noname 0.0099 7 C4 -1.3204 -2.4952 -2.6501 C.3 1 noname 0.0099 8 C5 0.7669 -3.0716 -4.6929 C.3 1 noname -0.0190 9 C6 -1.3172 -1.5690 -3.8934 C.3 1 noname -0.0190 10 C7 0.0504 -1.6762 -4.6442 C.3 1 noname 0.0498 11 N2 0.9902 -0.6780 -4.2359 N.3 1 noname 0.0477 12 N3 1.1281 -0.1460 -3.0490 N.2 1 noname -0.2883 13 C8 1.8858 -0.1388 -5.0719 C.2 1 noname 0.1132 14 C9 2.1080 0.7882 -3.0418 C.2 1 noname 0.0335 15 N4 2.1791 -0.3843 -6.3829 N.2 1 noname -0.2427 16 C10 2.5911 0.8037 -4.3466 C.2 1 noname -0.0167 17 C11 3.1671 0.3041 -7.0364 C.2 1 noname 0.0746 18 C12 3.6060 1.5155 -5.0084 C.2 1 noname 0.0577 19 N5 3.8237 1.2471 -6.3133 N.2 1 noname -0.2583 20 C13 3.5632 0.0927 -8.3928 C.2 1 noname -0.0184 21 N6 4.4793 2.3579 -4.4325 N.3 1 noname -0.0866 22 C14 4.6709 0.8263 -8.9728 C.2 1 noname -0.0118 23 C15 2.8422 -0.8607 -9.1891 C.2 1 noname -0.0118 24 C16 4.2036 3.7653 -4.2888 C.3 1 noname 0.0307 25 C17 5.7895 1.8229 -4.1692 C.3 1 noname 0.0282 26 C18 5.0469 0.6199 -10.3305 C.2 1 noname -0.0222 27 C19 3.2055 -1.0793 -10.5500 C.2 1 noname -0.0222 28 C20 5.4338 4.6779 -4.6465 C.3 1 noname 0.0680 29 C21 6.8293 2.5534 -5.0728 C.3 1 noname 0.0603 30 C22 4.2984 -0.3343 -11.0958 C.2 1 noname -0.0033 31 O3 6.5747 3.9891 -5.2675 O.3 1 noname -0.3756 32 C23 4.9739 5.8217 -5.5527 C.3 1 noname -0.0374 33 N7 4.6368 -0.5369 -12.3765 N.3 1 noname -0.1344 34 C24 5.1750 0.4595 -13.0929 C.2 1 noname 0.0375 35 O4 5.4907 0.2705 -14.2875 O.2 1 noname -0.2749 36 N8 5.3748 1.6584 -12.5287 N.3 1 noname -0.0607 37 C25 5.9411 2.7067 -13.2825 C.3 1 noname -0.0076 38 H1 -1.8464 -7.2798 -0.8837 H 1 noname 0.0536 39 H2 -2.8157 -7.0683 -2.3616 H 1 noname 0.0536 40 H3 -1.4231 -8.1769 -2.3616 H 1 noname 0.0536 41 H4 0.6156 -5.0003 -3.7998 H 1 noname 0.0437 42 H5 -0.8083 -4.4871 -4.9283 H 1 noname 0.0437 43 H6 -2.3550 -2.5539 -2.3120 H 1 noname 0.0437 44 H7 -0.5489 -2.1151 -1.9805 H 1 noname 0.0437 45 H8 1.6206 -2.9945 -4.0196 H 1 noname 0.0299 46 H9 0.9237 -3.2920 -5.7488 H 1 noname 0.0299 47 H10 -2.0786 -1.9574 -4.5699 H 1 noname 0.0299 48 H11 -1.3908 -0.5482 -3.5184 H 1 noname 0.0299 49 H12 -0.2156 -1.4091 -5.6670 H 1 noname 0.0528 50 H13 2.4309 1.3854 -2.1891 H 1 noname 0.0865 51 H14 5.2316 1.5465 -8.3770 H 1 noname 0.0630 52 H15 2.0135 -1.4222 -8.7576 H 1 noname 0.0630 53 H16 3.4224 3.9629 -5.0229 H 1 noname 0.0462 54 H17 3.9974 3.8921 -3.2260 H 1 noname 0.0462 55 H18 6.0037 2.0758 -3.1308 H 1 noname 0.0459 56 H19 5.7446 0.7784 -4.4776 H 1 noname 0.0459 57 H20 5.8781 1.1726 -10.7684 H 1 noname 0.0639 58 H21 2.6600 -1.7997 -11.1595 H 1 noname 0.0639 59 H22 5.8706 5.0418 -3.7165 H 1 noname 0.0613 60 H23 7.7840 2.5144 -4.5483 H 1 noname 0.0580 61 H24 6.7372 2.1225 -6.0697 H 1 noname 0.0580 62 H25 4.6377 6.6580 -4.9398 H 1 noname 0.0257 63 H26 5.8040 6.1430 -6.1819 H 1 noname 0.0257 64 H27 4.1525 5.4790 -6.1819 H 1 noname 0.0257 65 H28 4.4862 -1.4405 -12.8018 H 1 noname 0.1384 66 H29 5.1058 1.7688 -11.5614 H 1 noname 0.1320 67 H30 6.3481 3.4603 -12.6083 H 1 noname 0.0397 68 H31 6.7395 2.3122 -13.9110 H 1 noname 0.0397 69 H32 5.1734 3.1582 -13.9110 H 1 noname 0.0397 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 21 1 23 18 19 1 24 20 22 2 25 20 23 1 26 21 24 1 27 21 25 1 28 22 26 1 29 23 27 2 30 28 24 1 31 25 29 1 32 26 30 2 33 27 30 1 34 28 31 1 35 28 32 1 36 29 31 1 37 30 33 1 38 33 34 1 39 34 35 2 40 34 36 1 41 36 37 1 42 5 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 6 42 1 47 7 43 1 48 7 44 1 49 8 45 1 50 8 46 1 51 9 47 1 52 9 48 1 53 10 49 1 54 14 50 1 55 22 51 1 56 23 52 1 57 24 53 1 58 24 54 1 59 25 55 1 60 25 56 1 61 26 57 1 62 27 58 1 63 28 59 1 64 29 60 1 65 29 61 1 66 32 62 1 67 32 63 1 68 32 64 1 69 33 65 1 70 36 66 1 71 37 67 1 72 37 68 1 73 37 69 1 @SUBSTRUCTURE 1 noname 1