@MOLECULE DB02090 66 66 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2385 -1.5907 -0.9712 O.2 1 noname -0.2891 2 C1 -0.3571 -1.1230 -0.2183 C.2 1 noname 0.0514 3 N1 0.2031 -1.8695 0.9289 N.3 1 noname -0.0628 4 C2 0.2432 0.2810 -0.4008 C.3 1 noname 0.0879 5 C3 -0.1973 -1.4429 2.2967 C.3 1 noname 0.0059 6 C4 1.0874 -2.9501 0.7327 C.3 1 noname 0.0293 7 N2 0.0464 0.7071 -1.7304 N.3 1 noname -0.0709 8 C5 -0.4460 1.2699 0.5639 C.3 1 noname -0.0288 9 C6 0.4865 -0.1155 2.7347 C.3 1 noname -0.0398 10 C7 2.5270 -2.4326 0.7061 C.3 1 noname 0.0595 11 C8 0.9684 0.4361 -2.6642 C.2 1 noname 0.0424 12 C9 -0.0070 1.2128 2.0668 C.3 1 noname -0.0501 13 O2 3.4176 -3.5208 0.5085 O.3 1 noname -0.3832 14 O3 0.7940 0.8138 -3.8430 O.2 1 noname -0.2948 15 C10 2.1768 -0.3004 -2.3049 C.3 1 noname 0.0441 16 C11 3.2691 -4.4526 1.5697 C.3 1 noname 0.0356 17 C12 2.2484 -1.5923 -3.1215 C.3 1 noname 0.0459 18 C13 3.4061 0.5602 -2.6031 C.3 1 noname -0.0390 19 C14 3.5147 -2.3640 -2.7450 C.2 1 noname 0.0846 20 C15 1.0753 -2.4135 -2.8370 C.3 1 noname -0.0391 21 C16 3.3345 1.8521 -1.7865 C.3 1 noname -0.0463 22 O4 4.3748 -2.6168 -3.6161 O.2 1 noname -0.2811 23 N3 3.7017 -2.7690 -1.4814 N.3 1 noname 0.0131 24 C17 1.1469 -3.7054 -3.6536 C.3 1 noname -0.0291 25 C18 4.5639 2.7127 -2.0846 C.3 1 noname -0.0627 26 C19 3.2998 1.5116 -0.2953 C.3 1 noname -0.0627 27 O5 4.7777 -3.4247 -1.1615 O.3 1 noname -0.3195 28 C20 -0.0824 -4.5660 -3.3555 C.3 1 noname 0.0432 29 O6 -0.0160 -5.7650 -4.1134 O.3 1 noname -0.3962 30 H1 1.3250 0.2729 -0.2680 H 1 noname 0.0566 31 H2 -1.2669 -1.2429 2.2331 H 1 noname 0.0435 32 H3 0.1725 -2.2243 2.9606 H 1 noname 0.0435 33 H4 0.9699 -3.5825 1.6127 H 1 noname 0.0459 34 H5 0.8490 -3.3421 -0.2560 H 1 noname 0.0459 35 H6 -0.7746 1.2186 -2.0208 H 1 noname 0.1318 36 H7 -0.1494 2.2577 0.2113 H 1 noname 0.0287 37 H8 -1.4972 0.9816 0.5565 H 1 noname 0.0287 38 H9 0.2414 -0.0106 3.7916 H 1 noname 0.0280 39 H10 1.5259 -0.2211 2.4241 H 1 noname 0.0280 40 H11 2.6420 -1.7993 -0.1736 H 1 noname 0.0579 41 H12 2.7629 -2.0397 1.6951 H 1 noname 0.0579 42 H13 0.8605 1.8711 2.1144 H 1 noname 0.0268 43 H14 -0.9133 1.4650 2.6172 H 1 noname 0.0268 44 H15 2.1098 -0.5210 -1.2396 H 1 noname 0.0405 45 H16 3.3246 -5.4665 1.1733 H 1 noname 0.0529 46 H17 4.0658 -4.3033 2.2985 H 1 noname 0.0529 47 H18 2.3030 -4.3033 2.0518 H 1 noname 0.0529 48 H19 2.2329 -1.3746 -4.1895 H 1 noname 0.0406 49 H20 4.2728 0.0070 -2.2413 H 1 noname 0.0277 50 H21 3.3422 0.8474 -3.6526 H 1 noname 0.0277 51 H22 1.1478 -2.6852 -1.7839 H 1 noname 0.0275 52 H23 0.2172 -1.8448 -3.1953 H 1 noname 0.0275 53 H24 2.4324 2.4019 -2.0547 H 1 noname 0.0297 54 H25 3.0218 -2.5771 -0.7596 H 1 noname 0.1641 55 H26 1.0830 -3.4182 -4.7032 H 1 noname 0.0290 56 H27 2.0136 -4.2587 -3.2918 H 1 noname 0.0290 57 H28 5.0199 3.0319 -1.1474 H 1 noname 0.0233 58 H29 5.2842 2.1306 -2.6594 H 1 noname 0.0233 59 H30 4.2634 3.5888 -2.6594 H 1 noname 0.0233 60 H31 3.2969 0.4289 -0.1698 H 1 noname 0.0233 61 H32 4.1786 1.9317 0.1939 H 1 noname 0.0233 62 H33 2.3991 1.9317 0.1525 H 1 noname 0.0233 63 H34 4.8523 -3.4702 -0.2055 H 1 noname 0.2380 64 H35 -0.0312 -4.8781 -2.3124 H 1 noname 0.0563 65 H36 -0.9618 -4.0376 -3.7237 H 1 noname 0.0563 66 H37 0.0258 -6.5175 -3.5188 H 1 noname 0.2100 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 1 12 9 12 1 13 10 13 1 14 11 14 2 15 11 15 1 16 13 16 1 17 15 17 1 18 15 18 1 19 17 19 1 20 17 20 1 21 18 21 1 22 19 22 2 23 19 23 1 24 20 24 1 25 21 25 1 26 21 26 1 27 23 27 1 28 24 28 1 29 28 29 1 30 4 30 1 31 5 31 1 32 5 32 1 33 6 33 1 34 6 34 1 35 7 35 1 36 8 36 1 37 8 37 1 38 9 38 1 39 9 39 1 40 10 40 1 41 10 41 1 42 12 42 1 43 12 43 1 44 15 44 1 45 16 45 1 46 16 46 1 47 16 47 1 48 17 48 1 49 18 49 1 50 18 50 1 51 20 51 1 52 20 52 1 53 21 53 1 54 23 54 1 55 24 55 1 56 24 56 1 57 25 57 1 58 25 58 1 59 25 59 1 60 26 60 1 61 26 61 1 62 26 62 1 63 27 63 1 64 28 64 1 65 28 65 1 66 29 66 1 @SUBSTRUCTURE 1 noname 1