@MOLECULE DB06401 69 73 1 SMALL USER_CHARGES @ATOM 1 O1 3.5453 -4.7038 2.9815 O.3 1 noname -0.2747 2 C1 3.6271 -3.7896 2.0025 C.2 1 noname -0.0063 3 C2 2.3963 -4.4323 3.7959 C.3 1 noname 0.0661 4 C3 2.9981 -4.1026 0.7452 C.2 1 noname -0.0292 5 C4 4.2592 -2.5492 2.3355 C.2 1 noname -0.0292 6 C5 2.2414 -5.7780 4.4461 C.3 1 noname 0.0223 7 C6 2.8893 -3.0512 -0.1932 C.2 1 noname -0.0484 8 C7 4.1220 -1.5186 1.3986 C.2 1 noname -0.0484 9 N1 1.6220 -5.6751 5.7446 N.3 1 noname -0.3009 10 C8 3.4318 -1.7778 0.1638 C.2 1 noname -0.0594 11 C9 2.4668 -6.7150 6.3292 C.3 1 noname -0.0017 12 C10 0.2421 -6.2161 5.5832 C.3 1 noname -0.0017 13 C11 3.2814 -0.7231 -0.8496 C.3 1 noname -0.0234 14 C12 2.4288 -6.5938 7.8644 C.3 1 noname -0.0404 15 C13 -0.7597 -6.2537 6.7699 C.3 1 noname -0.0404 16 N2 3.9537 0.5072 -0.5081 N.3 1 noname -0.0664 17 C14 1.1392 -7.3229 8.3319 C.3 1 noname -0.0520 18 C15 -0.2298 -6.6281 8.1562 C.3 1 noname -0.0520 19 C16 5.2997 0.7794 -0.6278 C.2 1 noname -0.1070 20 C17 3.3215 1.5009 0.1711 C.2 1 noname -0.0896 21 C18 6.3489 -0.0421 -1.2208 C.2 1 noname -0.0460 22 C19 5.5146 2.0327 -0.0182 C.2 1 noname -0.0329 23 C20 4.2933 2.4758 0.4733 C.2 1 noname -0.0227 24 C21 1.9607 1.6546 0.6080 C.2 1 noname -0.0321 25 C22 6.0201 -0.8976 -2.3396 C.2 1 noname -0.0351 26 C23 7.7150 -0.0501 -0.7282 C.2 1 noname -0.0351 27 C24 6.7898 2.7371 0.0788 C.3 1 noname 0.0096 28 C25 3.9849 3.6717 1.1819 C.2 1 noname -0.0064 29 C26 1.6343 2.8408 1.3270 C.2 1 noname -0.0171 30 C27 6.9882 -1.7561 -2.9423 C.2 1 noname -0.0262 31 C28 8.7105 -0.8942 -1.3185 C.2 1 noname -0.0262 32 C29 2.6289 3.8322 1.6016 C.2 1 noname 0.0076 33 C30 8.3176 -1.7338 -2.4134 C.2 1 noname -0.0019 34 O2 2.2766 4.9481 2.2746 O.3 1 noname -0.2852 35 O3 9.2456 -2.5404 -2.9709 O.3 1 noname -0.2858 36 H1 2.6764 -3.6942 4.5476 H 1 noname 0.0585 37 H2 1.5474 -4.2452 3.1383 H 1 noname 0.0585 38 H3 2.6188 -5.0977 0.5127 H 1 noname 0.0650 39 H4 4.8184 -2.3967 3.2586 H 1 noname 0.0650 40 H5 1.5439 -6.3500 3.8341 H 1 noname 0.0454 41 H6 3.2452 -6.1609 4.6306 H 1 noname 0.0454 42 H7 2.4053 -3.2163 -1.1558 H 1 noname 0.0627 43 H8 4.5422 -0.5386 1.6251 H 1 noname 0.0627 44 H9 2.0030 -7.6639 6.0596 H 1 noname 0.0430 45 H10 3.4831 -6.4932 6.0038 H 1 noname 0.0430 46 H11 -0.2064 -5.5402 4.8551 H 1 noname 0.0430 47 H12 0.4134 -7.2608 5.3237 H 1 noname 0.0430 48 H13 3.7805 -1.0890 -1.7468 H 1 noname 0.0523 49 H14 2.2198 -0.4772 -0.8784 H 1 noname 0.0523 50 H15 3.2809 -7.1506 8.2543 H 1 noname 0.0279 51 H16 2.3134 -5.5365 8.1029 H 1 noname 0.0279 52 H17 -1.1108 -5.2276 6.8792 H 1 noname 0.0279 53 H18 -1.4646 -7.0476 6.5229 H 1 noname 0.0279 54 H19 1.0781 -8.2100 7.7014 H 1 noname 0.0267 55 H20 1.2556 -7.4279 9.4106 H 1 noname 0.0267 56 H21 -0.1139 -5.6692 8.6613 H 1 noname 0.0267 57 H22 -0.9524 -7.3553 8.5264 H 1 noname 0.0267 58 H23 1.2031 0.8986 0.4014 H 1 noname 0.0643 59 H24 5.0073 -0.8953 -2.7426 H 1 noname 0.0630 60 H25 8.0001 0.5929 0.1045 H 1 noname 0.0630 61 H26 7.0473 2.8793 1.1284 H 1 noname 0.0280 62 H27 7.5673 2.1498 -0.4097 H 1 noname 0.0280 63 H28 6.7067 3.7079 -0.4097 H 1 noname 0.0280 64 H29 4.7456 4.4236 1.3917 H 1 noname 0.0657 65 H30 0.6112 2.9917 1.6714 H 1 noname 0.0650 66 H31 6.7219 -2.4053 -3.7764 H 1 noname 0.0650 67 H32 9.7348 -0.8977 -0.9460 H 1 noname 0.0650 68 H33 2.3289 4.7823 3.2188 H 1 noname 0.2181 69 H34 9.7476 -2.9768 -2.2788 H 1 noname 0.2181 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 6 9 1 9 7 10 2 10 8 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 11 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 15 18 1 19 16 19 1 20 16 20 1 21 17 18 1 22 19 21 1 23 19 22 2 24 20 23 2 25 20 24 1 26 21 25 2 27 21 26 1 28 22 27 1 29 22 23 1 30 23 28 1 31 24 29 2 32 25 30 1 33 26 31 2 34 28 32 2 35 29 32 1 36 30 33 2 37 31 33 1 38 32 34 1 39 33 35 1 40 3 36 1 41 3 37 1 42 4 38 1 43 5 39 1 44 6 40 1 45 6 41 1 46 7 42 1 47 8 43 1 48 11 44 1 49 11 45 1 50 12 46 1 51 12 47 1 52 13 48 1 53 13 49 1 54 14 50 1 55 14 51 1 56 15 52 1 57 15 53 1 58 17 54 1 59 17 55 1 60 18 56 1 61 18 57 1 62 24 58 1 63 25 59 1 64 26 60 1 65 27 61 1 66 27 62 1 67 27 63 1 68 28 64 1 69 29 65 1 70 30 66 1 71 31 67 1 72 34 68 1 73 35 69 1 @SUBSTRUCTURE 1 noname 1