@MOLECULE DB03224 74 78 1 SMALL USER_CHARGES @ATOM 1 O1 6.2794 2.4531 -3.4954 O.2 1 noname -0.2560 2 C1 5.3346 2.7083 -2.7177 C.2 1 noname 0.1347 3 O2 5.2925 3.8937 -2.0731 O.3 1 noname -0.2189 4 C2 4.2767 1.7245 -2.5066 C.3 1 noname 0.0342 5 C3 4.2267 1.3390 -1.0269 C.3 1 noname -0.0233 6 C4 3.1688 0.3552 -0.8158 C.2 1 noname -0.1244 7 C5 3.3103 -1.0315 -0.8893 C.2 1 noname -0.1187 8 C6 1.8356 0.6354 -0.5044 C.2 1 noname -0.1294 9 N1 2.1116 -1.5662 -0.6405 N.3 1 noname -0.3811 10 C7 4.5208 -1.7049 -1.1561 C.2 1 noname -0.1419 11 C8 1.1980 -0.5993 -0.4004 C.2 1 noname -0.1371 12 C9 1.2335 1.9532 -0.3246 C.3 1 noname -0.0450 13 C10 4.8678 -3.0763 -1.1979 C.2 1 noname -0.2398 14 C11 -0.1538 -0.8480 -0.0936 C.2 1 noname -0.1579 15 N2 4.1110 -4.1677 -0.9819 N.3 1 noname -0.1915 16 C12 6.1642 -3.5193 -1.4527 C.2 1 noname -0.1806 17 C13 -0.6304 -2.1562 0.0237 C.2 1 noname -0.1336 18 C14 4.8640 -5.2889 -1.0717 C.2 1 noname -0.2402 19 C15 6.1677 -4.9137 -1.3690 C.2 1 noname -0.1827 20 C16 7.3163 -2.6745 -1.7541 C.3 1 noname -0.0257 21 N3 0.1534 -3.2387 -0.1137 N.3 1 noname -0.3829 22 C17 -1.9295 -2.5598 0.2986 C.2 1 noname -0.1115 23 C18 4.4051 -6.6117 -0.8936 C.2 1 noname -0.1549 24 C19 7.3130 -5.7995 -1.5567 C.3 1 noname -0.0447 25 C20 7.4131 -2.4647 -3.2665 C.3 1 noname 0.0330 26 C21 -0.6067 -4.3247 0.0632 C.2 1 noname -0.1268 27 C22 -1.9150 -3.9503 0.3238 C.2 1 noname -0.0861 28 C23 -3.0848 -1.6945 0.5182 C.3 1 noname -0.0447 29 C24 3.0605 -6.8779 -0.5950 C.2 1 noname -0.1308 30 C25 8.5651 -1.6199 -3.5679 C.2 1 noname 0.1347 31 C26 -0.2604 -5.6783 0.0344 C.2 1 noname -0.1706 32 C27 -2.9709 -4.7752 0.5570 C.2 1 noname -0.0701 33 N4 2.1605 -5.8880 -0.4509 N.3 1 noname -0.4032 34 C28 2.4277 -8.1810 -0.4046 C.3 1 noname 0.0270 35 O3 8.4030 -0.5277 -4.1537 O.2 1 noname -0.2560 36 O4 9.8054 -2.0185 -3.2139 O.3 1 noname -0.2190 37 C29 0.9493 -6.3672 -0.1841 C.2 1 noname -0.1589 38 O5 -4.1663 -4.2669 0.7917 O.3 1 noname -0.3077 39 C30 1.0784 -7.7180 -0.1504 C.2 1 noname -0.1574 40 C31 2.4578 -8.9098 -1.6345 C.2 1 noname -0.0926 41 C32 -0.0151 -8.6016 0.1115 C.3 1 noname -0.0459 42 C33 3.0848 -10.0810 -1.6983 C.2 1 noname -0.0975 43 H1 5.2978 3.7428 -1.1250 H 1 noname 0.2213 44 H2 3.3427 2.2327 -2.7462 H 1 noname 0.0371 45 H3 4.5747 0.8389 -3.0678 H 1 noname 0.0371 46 H4 5.1608 0.8308 -0.7874 H 1 noname 0.0277 47 H5 3.9288 2.2246 -0.4658 H 1 noname 0.0277 48 H6 5.3516 -1.0333 -1.3726 H 1 noname 0.0432 49 H7 1.1362 2.1661 0.7400 H 1 noname 0.0235 50 H8 1.8668 2.7086 -0.7898 H 1 noname 0.0235 51 H9 0.2478 1.9689 -0.7898 H 1 noname 0.0235 52 H10 -0.8415 -0.0155 0.0553 H 1 noname 0.0343 53 H11 7.1049 -1.7063 -1.3002 H 1 noname 0.0261 54 H12 8.1935 -3.2421 -1.4436 H 1 noname 0.0261 55 H13 5.1027 -7.4439 -0.9886 H 1 noname 0.0409 56 H14 7.7025 -6.1008 -0.5842 H 1 noname 0.0219 57 H15 7.0013 -6.6835 -2.1129 H 1 noname 0.0219 58 H16 8.0903 -5.2756 -2.1129 H 1 noname 0.0219 59 H17 7.6244 -3.4329 -3.7204 H 1 noname 0.0370 60 H18 6.5358 -1.8971 -3.5769 H 1 noname 0.0370 61 H19 -3.2485 -1.5719 1.5889 H 1 noname 0.0235 62 H20 -2.9006 -0.7205 0.0649 H 1 noname 0.0235 63 H21 -3.9677 -2.1452 0.0649 H 1 noname 0.0235 64 H22 -1.1114 -6.3334 0.2213 H 1 noname 0.0318 65 H23 -2.8574 -5.8593 0.5557 H 1 noname 0.0848 66 H24 2.8664 -8.8440 0.3410 H 1 noname 0.0355 67 H25 9.8734 -2.0404 -2.2565 H 1 noname 0.2213 68 H26 -4.3079 -4.2067 1.7393 H 1 noname 0.2167 69 H27 1.9872 -8.5611 -2.5538 H 1 noname 0.0570 70 H28 -0.1465 -8.7079 1.1883 H 1 noname 0.0230 71 H29 -0.9254 -8.1931 -0.3272 H 1 noname 0.0230 72 H30 0.1933 -9.5775 -0.3272 H 1 noname 0.0230 73 H31 2.5096 -11.0065 -1.7244 H 1 noname 0.0534 74 H32 4.1740 -10.1154 -1.7244 H 1 noname 0.0534 @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 1 16 13 16 2 17 14 17 1 18 15 18 1 19 16 19 1 20 16 20 1 21 17 21 1 22 17 22 2 23 18 23 1 24 18 19 2 25 19 24 1 26 20 25 1 27 21 26 1 28 22 27 1 29 22 28 1 30 23 29 2 31 25 30 1 32 26 31 2 33 26 27 1 34 27 32 2 35 29 33 1 36 29 34 1 37 30 35 2 38 30 36 1 39 31 37 1 40 32 38 1 41 33 37 1 42 34 39 1 43 34 40 1 44 37 39 2 45 39 41 1 46 40 42 2 47 3 43 1 48 4 44 1 49 4 45 1 50 5 46 1 51 5 47 1 52 10 48 1 53 12 49 1 54 12 50 1 55 12 51 1 56 14 52 1 57 20 53 1 58 20 54 1 59 23 55 1 60 24 56 1 61 24 57 1 62 24 58 1 63 25 59 1 64 25 60 1 65 28 61 1 66 28 62 1 67 28 63 1 68 31 64 1 69 32 65 1 70 34 66 1 71 36 67 1 72 38 68 1 73 40 69 1 74 41 70 1 75 41 71 1 76 41 72 1 77 42 73 1 78 42 74 1 @SUBSTRUCTURE 1 noname 1