@MOLECULE DB02285 76 80 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9264 3.4423 6.3869 O.2 1 noname -0.2558 2 C1 -2.1452 3.6644 6.2205 C.2 1 noname 0.1349 3 O2 -2.7841 4.5513 7.0128 O.3 1 noname -0.2188 4 C2 -2.8779 2.9645 5.1693 C.3 1 noname 0.0376 5 C3 -3.4603 3.9839 4.1883 C.3 1 noname -0.0164 6 C4 -4.1930 3.2840 3.1371 C.2 1 noname -0.0248 7 C5 -3.6696 2.8283 1.9203 C.2 1 noname -0.0779 8 C6 -5.5459 2.9436 3.1559 C.2 1 noname -0.0292 9 N1 -4.6463 2.2019 1.2384 N.3 1 noname -0.0791 10 C7 -2.3159 3.0156 1.5469 C.2 1 noname -0.0025 11 C8 -5.7880 2.2908 1.9486 C.2 1 noname -0.0983 12 C9 -6.5084 3.2149 4.2197 C.3 1 noname 0.0095 13 C10 -1.5531 2.4282 0.5170 C.2 1 noname 0.0143 14 C11 -7.0361 1.7952 1.5400 C.2 1 noname -0.0050 15 N2 -2.0045 1.5364 -0.3756 N.2 1 noname -0.2319 16 C12 -0.1665 2.5510 0.3821 C.2 1 noname 0.0067 17 C13 -7.1418 0.9355 0.4324 C.2 1 noname 0.0195 18 C14 -0.9380 1.0147 -1.0240 C.2 1 noname 0.0134 19 C15 0.2324 1.6497 -0.6059 C.2 1 noname 0.0062 20 C16 0.7011 3.4531 1.1339 C.3 1 noname -0.0161 21 N3 -6.0866 0.4595 -0.2627 N.2 1 noname -0.2295 22 C17 -8.3079 0.3659 -0.0662 C.2 1 noname 0.0168 23 C18 -0.9530 -0.0693 -1.9183 C.2 1 noname -0.0071 24 C19 1.5876 1.4196 -1.0980 C.3 1 noname 0.0139 25 C20 1.1921 2.7502 2.4011 C.3 1 noname 0.0376 26 C21 -6.4979 -0.4151 -1.1780 C.2 1 noname 0.0162 27 C22 -7.8867 -0.4825 -1.0919 C.2 1 noname 0.0134 28 C23 -9.5823 0.5871 0.3540 C.2 1 noname -0.0447 29 C24 -2.1410 -0.7363 -2.2258 C.2 1 noname -0.0982 30 C25 2.0597 3.6523 3.1529 C.2 1 noname 0.1349 31 C26 -5.6850 -1.1792 -2.0318 C.2 1 noname -0.0028 32 C27 -8.7550 -1.3018 -1.9324 C.3 1 noname 0.0160 33 C28 -9.9174 1.7667 0.8690 C.2 1 noname -0.0802 34 N4 -3.3391 -0.4259 -1.6897 N.3 1 noname -0.0859 35 C29 -2.2734 -1.8020 -3.1015 C.2 1 noname -0.0226 36 O3 1.7575 3.9815 4.3203 O.2 1 noname -0.2558 37 O4 3.1882 4.1308 2.5873 O.3 1 noname -0.2188 38 C30 -4.2815 -1.2141 -2.2356 C.2 1 noname -0.0847 39 C31 -3.6394 -2.0955 -3.1172 C.2 1 noname -0.0173 40 C32 -1.2134 -2.4738 -3.8475 C.3 1 noname 0.0115 41 C33 -4.2404 -3.0654 -3.8572 C.2 1 noname -0.0500 42 C34 -3.7248 -3.4225 -5.0300 C.2 1 noname -0.0808 43 H1 -2.6250 4.3305 7.9334 H 1 noname 0.2213 44 H2 -2.1372 2.3743 4.6297 H 1 noname 0.0376 45 H3 -3.7133 2.4697 5.6647 H 1 noname 0.0376 46 H4 -4.2010 4.5741 4.7279 H 1 noname 0.0322 47 H5 -2.6249 4.4786 3.6929 H 1 noname 0.0322 48 H6 -4.5403 1.7429 0.3450 H 1 noname 0.1528 49 H7 -1.7676 3.7343 2.1559 H 1 noname 0.0665 50 H8 -6.8760 2.2726 4.6260 H 1 noname 0.0280 51 H9 -6.0239 3.7873 5.0107 H 1 noname 0.0280 52 H10 -7.3438 3.7873 3.8165 H 1 noname 0.0280 53 H11 -7.9333 2.0812 2.0889 H 1 noname 0.0665 54 H12 1.5692 3.6322 0.4995 H 1 noname 0.0322 55 H13 0.0707 4.2868 1.4431 H 1 noname 0.0322 56 H14 -0.0240 -0.3996 -2.3831 H 1 noname 0.0665 57 H15 2.2663 1.3044 -0.2529 H 1 noname 0.0280 58 H16 1.6051 0.5139 -1.7042 H 1 noname 0.0280 59 H17 1.9031 2.2688 -1.7042 H 1 noname 0.0280 60 H18 0.3240 2.5711 3.0356 H 1 noname 0.0376 61 H19 1.8225 1.9165 2.0919 H 1 noname 0.0376 62 H20 -10.3434 -0.1894 0.2772 H 1 noname 0.0623 63 H21 -6.2490 -1.8755 -2.6525 H 1 noname 0.0665 64 H22 -9.4014 -1.9116 -1.3012 H 1 noname 0.0280 65 H23 -9.3667 -0.6554 -2.5617 H 1 noname 0.0280 66 H24 -8.1452 -1.9500 -2.5617 H 1 noname 0.0280 67 H25 -9.1467 2.5080 1.0801 H 1 noname 0.0538 68 H26 -10.9628 1.9921 1.0801 H 1 noname 0.0538 69 H27 -3.5043 0.2841 -0.9906 H 1 noname 0.1528 70 H28 3.8048 4.3922 3.2751 H 1 noname 0.2213 71 H29 -0.5060 -2.9221 -3.1497 H 1 noname 0.0280 72 H30 -1.6477 -3.2522 -4.4748 H 1 noname 0.0280 73 H31 -0.6949 -1.7488 -4.4748 H 1 noname 0.0280 74 H32 -5.1451 -3.5620 -3.5065 H 1 noname 0.0623 75 H33 -4.3777 -3.5688 -5.8905 H 1 noname 0.0538 76 H34 -2.6494 -3.5688 -5.1308 H 1 noname 0.0538 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 6 8 2 8 7 9 1 9 7 10 2 10 8 11 1 11 8 12 1 12 9 11 1 13 10 13 1 14 11 14 2 15 13 15 2 16 13 16 1 17 14 17 1 18 15 18 1 19 16 19 2 20 16 20 1 21 17 21 2 22 17 22 1 23 18 23 2 24 18 19 1 25 19 24 1 26 20 25 1 27 21 26 1 28 22 27 2 29 22 28 1 30 23 29 1 31 25 30 1 32 26 31 2 33 26 27 1 34 27 32 1 35 28 33 2 36 29 34 1 37 29 35 2 38 30 36 2 39 30 37 1 40 31 38 1 41 34 38 1 42 35 39 1 43 35 40 1 44 38 39 2 45 39 41 1 46 41 42 2 47 3 43 1 48 4 44 1 49 4 45 1 50 5 46 1 51 5 47 1 52 9 48 1 53 10 49 1 54 12 50 1 55 12 51 1 56 12 52 1 57 14 53 1 58 20 54 1 59 20 55 1 60 23 56 1 61 24 57 1 62 24 58 1 63 24 59 1 64 25 60 1 65 25 61 1 66 28 62 1 67 31 63 1 68 32 64 1 69 32 65 1 70 32 66 1 71 33 67 1 72 33 68 1 73 34 69 1 74 37 70 1 75 40 71 1 76 40 72 1 77 40 73 1 78 41 74 1 79 42 75 1 80 42 76 1 @SUBSTRUCTURE 1 noname 1