@MOLECULE 50316267 79 85 1 SMALL USER_CHARGES @ATOM 1 O1 10.2511 -7.0474 0.1872 O.2 1 noname -0.2543 2 C1 10.9180 -6.3648 0.9945 C.2 1 noname 0.1210 3 N1 12.2301 -6.7711 1.2402 N.3 1 noname -0.1180 4 N2 10.2853 -5.2629 1.5716 N.3 1 noname -0.1234 5 C2 12.7003 -7.8897 0.6107 C.2 1 noname 0.0128 6 C3 8.9645 -5.0799 1.3141 C.2 1 noname -0.0033 7 C4 14.0447 -8.1901 0.8921 C.2 1 noname 0.0221 8 C5 11.9778 -8.7729 -0.2950 C.2 1 noname -0.0159 9 C6 8.0054 -6.1277 1.0143 C.2 1 noname -0.0218 10 C7 8.6354 -3.7005 1.3467 C.2 1 noname -0.0218 11 N3 14.5813 -9.3000 0.2884 N.2 1 noname -0.2473 12 C8 12.5394 -9.9181 -0.9155 C.2 1 noname -0.0194 13 C9 6.6746 -5.7691 0.7226 C.2 1 noname -0.0118 14 C10 7.2969 -3.3467 1.0643 C.2 1 noname -0.0118 15 C11 13.8902 -10.1363 -0.5728 C.2 1 noname -0.0041 16 C12 6.3368 -4.3812 0.7541 C.2 1 noname -0.0180 17 C13 4.9828 -4.0447 0.4906 C.2 1 noname 0.0746 18 N4 4.6349 -2.7311 0.5001 N.2 1 noname -0.2583 19 N5 3.9889 -4.9540 0.2601 N.2 1 noname -0.2427 20 C14 3.3727 -2.2640 0.3353 C.2 1 noname 0.0576 21 C15 2.7011 -4.5436 0.0754 C.2 1 noname 0.1132 22 N6 3.1864 -0.9384 0.4848 N.3 1 noname -0.0868 23 C16 2.3642 -3.2070 0.1254 C.2 1 noname -0.0167 24 N7 1.5710 -5.2113 -0.1608 N.3 1 noname 0.0477 25 C17 3.1810 -0.0702 -0.6736 C.3 1 noname 0.0281 26 C18 3.1957 -0.4567 1.8427 C.3 1 noname 0.0281 27 C19 0.9837 -3.1057 -0.0311 C.2 1 noname 0.0335 28 N8 0.5715 -4.3761 -0.1876 N.2 1 noname -0.2883 29 C20 1.5172 -6.6053 -0.4159 C.3 1 noname -0.0043 30 C21 3.9674 1.2485 -0.3899 C.3 1 noname 0.0599 31 C22 4.4476 0.4583 1.9847 C.3 1 noname 0.0599 32 C23 1.6649 -7.3171 0.9670 C.3 1 noname -0.0195 33 C24 0.3696 -7.0016 -1.4287 C.3 1 noname -0.0195 34 O2 4.8654 1.1520 0.7613 O.3 1 noname -0.3786 35 C25 0.7292 -8.5217 1.0118 C.3 1 noname 0.0004 36 C26 -0.9249 -7.3690 -0.6645 C.3 1 noname 0.0004 37 N9 -0.6711 -8.3448 0.4346 N.3 1 noname -0.2988 38 C27 -1.7353 -8.2691 1.4675 C.3 1 noname 0.0234 39 C28 -1.8795 -9.4834 2.3292 C.2 1 noname -0.0487 40 C29 -2.7900 -9.4501 3.4309 C.2 1 noname -0.0531 41 C30 -1.0691 -10.6591 2.0990 C.2 1 noname -0.0531 42 C31 -2.8658 -10.5805 4.3144 C.2 1 noname -0.0595 43 C32 -1.0816 -11.7643 2.9787 C.2 1 noname -0.0595 44 C33 -1.9913 -11.6860 4.0686 C.2 1 noname -0.0613 45 H1 12.8341 -6.2601 1.8680 H 1 noname 0.1385 46 H2 10.7750 -4.6089 2.1655 H 1 noname 0.1385 47 H3 14.6536 -7.5801 1.5593 H 1 noname 0.0856 48 H4 10.9342 -8.5600 -0.5268 H 1 noname 0.0640 49 H5 8.2839 -7.1815 1.0083 H 1 noname 0.0639 50 H6 9.3823 -2.9416 1.5797 H 1 noname 0.0639 51 H7 11.9853 -10.5690 -1.5918 H 1 noname 0.0639 52 H8 5.9364 -6.5342 0.4824 H 1 noname 0.0630 53 H9 7.0104 -2.2953 1.0855 H 1 noname 0.0630 54 H10 14.4238 -10.9893 -0.9921 H 1 noname 0.0839 55 H11 3.7217 -0.6211 -1.4432 H 1 noname 0.0459 56 H12 2.1342 0.1929 -0.8256 H 1 noname 0.0459 57 H13 2.3020 0.1578 1.9514 H 1 noname 0.0459 58 H14 3.3335 -1.3347 2.4738 H 1 noname 0.0459 59 H15 0.3552 -2.2151 -0.0310 H 1 noname 0.0865 60 H16 2.3988 -6.8718 -0.9988 H 1 noname 0.0528 61 H17 4.6264 1.4193 -1.2412 H 1 noname 0.0580 62 H18 3.2354 2.0049 -0.1071 H 1 noname 0.0580 63 H19 4.1715 1.2614 2.6680 H 1 noname 0.0580 64 H20 5.2867 -0.1954 2.2228 H 1 noname 0.0580 65 H21 2.6794 -7.7121 1.0205 H 1 noname 0.0299 66 H22 1.3099 -6.6220 1.7279 H 1 noname 0.0299 67 H23 0.1365 -6.1091 -2.0094 H 1 noname 0.0299 68 H24 0.6926 -7.9118 -1.9341 H 1 noname 0.0299 69 H25 1.2031 -9.2723 0.3793 H 1 noname 0.0431 70 H26 0.5749 -8.7213 2.0722 H 1 noname 0.0431 71 H27 -1.2712 -6.4597 -0.1731 H 1 noname 0.0431 72 H28 -1.5731 -7.8874 -1.3709 H 1 noname 0.0431 73 H29 -1.4293 -7.4667 2.1389 H 1 noname 0.0481 74 H30 -2.6704 -8.1891 0.9132 H 1 noname 0.0481 75 H31 -3.4180 -8.5745 3.5950 H 1 noname 0.0626 76 H32 -0.4208 -10.7147 1.2245 H 1 noname 0.0626 77 H33 -3.5675 -10.5989 5.1483 H 1 noname 0.0622 78 H34 -0.4296 -12.6243 2.8260 H 1 noname 0.0622 79 H35 -2.0203 -12.5278 4.7604 H 1 noname 0.0622 @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 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 24 1 26 21 23 1 27 22 25 1 28 22 26 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 27 28 2 35 29 32 1 36 29 33 1 37 30 34 1 38 31 34 1 39 32 35 1 40 33 36 1 41 35 37 1 42 36 37 1 43 37 38 1 44 38 39 1 45 39 40 2 46 39 41 1 47 40 42 1 48 41 43 2 49 42 44 2 50 43 44 1 51 3 45 1 52 4 46 1 53 7 47 1 54 8 48 1 55 9 49 1 56 10 50 1 57 12 51 1 58 13 52 1 59 14 53 1 60 15 54 1 61 25 55 1 62 25 56 1 63 26 57 1 64 26 58 1 65 27 59 1 66 29 60 1 67 30 61 1 68 30 62 1 69 31 63 1 70 31 64 1 71 32 65 1 72 32 66 1 73 33 67 1 74 33 68 1 75 35 69 1 76 35 70 1 77 36 71 1 78 36 72 1 79 38 73 1 80 38 74 1 81 40 75 1 82 41 76 1 83 42 77 1 84 43 78 1 85 44 79 1 @SUBSTRUCTURE 1 noname 1