@MOLECULE 21038 76 79 1 SMALL USER_CHARGES @ATOM 1 O1 2.3346 1.1804 -2.3643 O.2 1 noname -0.2567 2 C1 3.3542 1.8886 -2.5316 C.2 1 noname 0.1066 3 O2 4.5865 1.3454 -2.3155 O.3 1 noname -0.2022 4 C2 3.2782 3.2000 -2.9844 C.2 1 noname 0.0666 5 C3 5.4330 1.3443 -3.4603 C.3 1 noname 0.1011 6 C4 2.3537 3.9982 -2.4109 C.2 1 noname -0.0814 7 C5 4.2664 3.5250 -4.0619 C.3 1 noname 0.0695 8 C6 5.7192 2.8407 -3.9320 C.3 1 noname 0.0353 9 C7 6.4509 0.1765 -3.3419 C.3 1 noname 0.0741 10 N1 2.0044 5.2474 -2.7024 N.3 1 noname -0.1552 11 C8 4.4100 4.9767 -4.3247 C.2 1 noname 0.1807 12 C9 6.6700 3.7112 -3.1308 C.2 1 noname 0.0024 13 C10 6.1989 2.6869 -5.4027 C.3 1 noname -0.0521 14 O3 5.8706 -1.0272 -2.8536 O.3 1 noname -0.3818 15 C11 2.4287 6.3116 -1.8592 C.3 1 noname 0.0034 16 C12 0.6071 5.3158 -2.8785 C.3 1 noname -0.0090 17 O4 3.6972 5.5156 -5.2000 O.2 1 noname -0.2689 18 C13 5.3924 5.7158 -3.6394 C.2 1 noname 0.1418 19 C14 6.4285 5.0608 -2.9194 C.2 1 noname 0.0644 20 C15 7.9806 3.1944 -2.6426 C.3 1 noname 0.0771 21 C16 6.8669 -2.0361 -2.7776 C.3 1 noname 0.0357 22 C17 1.8997 7.6385 -2.4075 C.3 1 noname -0.0272 23 O5 5.3397 6.9635 -3.7810 O.2 1 noname -0.2743 24 C18 7.2543 5.9000 -1.9760 C.3 1 noname -0.0041 25 O6 8.5343 1.9331 -2.9880 O.3 1 noname -0.3886 26 C19 8.2829 3.6231 -1.1914 C.3 1 noname -0.0146 27 C20 2.3561 8.7832 -1.5006 C.3 1 noname -0.0012 28 C21 8.4054 5.1724 -1.1799 C.3 1 noname 0.0033 29 C22 6.3907 6.5936 -0.9025 C.3 1 noname -0.0431 30 N2 1.8507 10.0511 -2.0245 N.3 1 noname -0.3092 31 C23 8.2460 5.5450 0.3170 C.3 1 noname 0.0602 32 C24 9.7839 5.5866 -1.7672 C.3 1 noname -0.0565 33 C25 7.1388 6.5841 0.4282 C.3 1 noname -0.0258 34 C26 2.2868 11.1449 -1.1579 C.3 1 noname -0.0136 35 C27 2.3702 10.2623 -3.3746 C.3 1 noname -0.0136 36 O7 9.3753 6.0508 1.0374 O.3 1 noname -0.3924 37 H1 4.9196 0.9744 -4.3479 H 1 noname 0.0643 38 H2 1.8001 3.5642 -1.5783 H 1 noname 0.0756 39 H3 3.7172 3.1258 -4.9146 H 1 noname 0.0450 40 H4 6.7829 -0.0745 -4.3493 H 1 noname 0.0594 41 H5 7.1806 0.4514 -2.5803 H 1 noname 0.0594 42 H6 6.2795 1.6284 -5.6498 H 1 noname 0.0241 43 H7 5.4807 3.1623 -6.0707 H 1 noname 0.0241 44 H8 7.1729 3.1623 -5.5188 H 1 noname 0.0241 45 H9 1.9499 6.1296 -0.8970 H 1 noname 0.0434 46 H10 3.5161 6.3259 -1.9329 H 1 noname 0.0434 47 H11 0.1188 5.3396 -1.9042 H 1 noname 0.0398 48 H12 0.3546 6.2191 -3.4336 H 1 noname 0.0398 49 H13 0.2676 4.4413 -3.4336 H 1 noname 0.0398 50 H14 8.5781 3.6096 -3.4543 H 1 noname 0.0648 51 H15 7.0832 -2.2551 -1.7319 H 1 noname 0.0529 52 H16 6.5079 -2.9392 -3.2712 H 1 noname 0.0529 53 H17 7.7744 -1.6885 -3.2712 H 1 noname 0.0529 54 H18 2.3789 7.7929 -3.3743 H 1 noname 0.0293 55 H19 0.8127 7.5966 -2.3384 H 1 noname 0.0293 56 H20 7.6787 6.5886 -2.7065 H 1 noname 0.0360 57 H21 8.7475 1.4473 -2.1879 H 1 noname 0.2108 58 H22 7.4109 3.3619 -0.5918 H 1 noname 0.0303 59 H23 9.2618 3.2181 -0.9349 H 1 noname 0.0303 60 H24 1.8763 8.6462 -0.5315 H 1 noname 0.0430 61 H25 3.4424 8.8425 -1.5674 H 1 noname 0.0430 62 H26 6.2927 7.6382 -1.1982 H 1 noname 0.0274 63 H27 5.5002 5.9804 -0.7645 H 1 noname 0.0274 64 H28 8.1004 4.6055 0.8502 H 1 noname 0.0606 65 H29 10.4779 5.7951 -0.9529 H 1 noname 0.0237 66 H30 10.1763 4.7752 -2.3802 H 1 noname 0.0237 67 H31 9.6641 6.4799 -2.3802 H 1 noname 0.0237 68 H32 7.6192 7.5566 0.5367 H 1 noname 0.0293 69 H33 6.4420 6.2326 1.1891 H 1 noname 0.0293 70 H34 2.1696 10.8509 -0.1149 H 1 noname 0.0394 71 H35 3.3346 11.3700 -1.3564 H 1 noname 0.0394 72 H36 1.6812 12.0292 -1.3564 H 1 noname 0.0394 73 H37 2.5526 9.2978 -3.8487 H 1 noname 0.0394 74 H38 1.6421 10.8232 -3.9605 H 1 noname 0.0394 75 H39 3.3033 10.8232 -3.3213 H 1 noname 0.0394 76 H40 9.2121 5.9777 1.9806 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 8 5 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 8 12 1 13 8 13 1 14 9 14 1 15 10 15 1 16 10 16 1 17 11 17 2 18 11 18 1 19 12 19 2 20 20 12 1 21 14 21 1 22 15 22 1 23 18 23 2 24 18 19 1 25 19 24 1 26 20 25 1 27 20 26 1 28 22 27 1 29 28 24 1 30 24 29 1 31 26 28 1 32 27 30 1 33 31 28 1 34 28 32 1 35 29 33 1 36 30 34 1 37 30 35 1 38 31 36 1 39 31 33 1 40 5 37 1 41 6 38 1 42 7 39 1 43 9 40 1 44 9 41 1 45 13 42 1 46 13 43 1 47 13 44 1 48 15 45 1 49 15 46 1 50 16 47 1 51 16 48 1 52 16 49 1 53 20 50 1 54 21 51 1 55 21 52 1 56 21 53 1 57 22 54 1 58 22 55 1 59 24 56 1 60 25 57 1 61 26 58 1 62 26 59 1 63 27 60 1 64 27 61 1 65 29 62 1 66 29 63 1 67 31 64 1 68 32 65 1 69 32 66 1 70 32 67 1 71 33 68 1 72 33 69 1 73 34 70 1 74 34 71 1 75 34 72 1 76 35 73 1 77 35 74 1 78 35 75 1 79 36 76 1 @SUBSTRUCTURE 1 noname 1