@MOLECULE 50314363 63 69 1 SMALL USER_CHARGES @ATOM 1 O1 3.2543 -3.5465 0.9518 O.2 1 noname -0.2789 2 C1 4.4280 -3.2125 0.6812 C.2 1 noname 0.1111 3 C2 5.4099 -2.4789 1.4274 C.2 1 noname 0.0421 4 C3 5.2458 -3.4357 -0.4839 C.2 1 noname 0.0603 5 C4 5.3466 -2.1171 2.7977 C.2 1 noname 0.0474 6 C5 6.5423 -2.2606 0.6263 C.2 1 noname 0.0508 7 O2 6.4181 -2.7799 -0.6183 O.3 1 noname -0.1827 8 C6 4.8136 -4.3597 -1.3398 C.2 1 noname 0.0300 9 O3 4.2580 -2.3786 3.5521 O.3 1 noname -0.2765 10 C7 6.4951 -1.4618 3.3371 C.2 1 noname -0.0267 11 C8 7.7050 -1.6395 1.1602 C.2 1 noname -0.0239 12 C9 5.4518 -4.7981 -2.4632 C.2 1 noname -0.0127 13 C10 7.6609 -1.2239 2.5279 C.2 1 noname -0.0231 14 C11 5.4535 -4.3641 -3.8059 C.2 1 noname 0.0016 15 C12 6.1653 -5.9873 -2.3556 C.2 1 noname -0.0965 16 C13 4.9251 -3.2661 -4.6081 C.2 1 noname -0.0119 17 C14 6.1818 -5.4041 -4.4249 C.2 1 noname 0.0709 18 N1 6.6013 -6.3418 -3.5689 N.3 1 noname -0.0294 19 C15 4.1765 -2.0913 -4.1260 C.2 1 noname -0.0231 20 C16 5.1898 -3.3538 -6.0197 C.2 1 noname -0.0433 21 N2 6.3905 -5.4082 -5.7703 N.2 1 noname -0.2539 22 C17 7.3596 -7.4875 -3.8858 C.3 1 noname -0.0603 23 C18 4.0706 -0.8089 -4.8109 C.2 1 noname -0.0303 24 C19 3.5311 -2.2143 -2.8588 C.2 1 noname -0.0303 25 C20 5.9201 -4.4240 -6.5877 C.2 1 noname -0.0033 26 C21 3.4791 0.3294 -4.1635 C.2 1 noname -0.0127 27 C22 2.9577 -1.1119 -2.1906 C.2 1 noname -0.0127 28 C23 2.9943 0.1690 -2.8192 C.2 1 noname -0.0083 29 C24 2.5691 1.3744 -2.0422 C.2 1 noname 0.0160 30 O4 2.5318 2.4933 -2.5983 O.2 1 noname -0.2947 31 N3 2.1886 1.2445 -0.6017 N.3 1 noname -0.0643 32 C25 0.8714 1.8277 -0.1736 C.3 1 noname 0.0326 33 C26 3.1536 0.7044 0.4302 C.3 1 noname 0.0326 34 C27 0.3152 1.0012 1.0474 C.3 1 noname 0.0713 35 C28 2.3275 -0.0371 1.5491 C.3 1 noname 0.0713 36 O5 1.3478 0.8957 2.0599 O.3 1 noname -0.3721 37 C29 0.0699 -0.4838 0.7079 C.3 1 noname -0.0229 38 C30 1.4154 -1.1760 1.0326 C.3 1 noname -0.0229 39 H1 3.8457 -4.7989 -1.0980 H 1 noname 0.0658 40 H2 4.4917 -2.3225 4.4815 H 1 noname 0.2182 41 H3 6.4819 -1.1394 4.3783 H 1 noname 0.0650 42 H4 8.5931 -1.4884 0.5466 H 1 noname 0.0650 43 H5 8.5261 -0.7199 2.9587 H 1 noname 0.0624 44 H6 6.3560 -6.5606 -1.4483 H 1 noname 0.0798 45 H7 4.8210 -2.5756 -6.6879 H 1 noname 0.0645 46 H8 7.6825 -7.9753 -2.9661 H 1 noname 0.0436 47 H9 6.7492 -8.1777 -4.4681 H 1 noname 0.0436 48 H10 8.2334 -7.1952 -4.4681 H 1 noname 0.0436 49 H11 4.4421 -0.6988 -5.8297 H 1 noname 0.0629 50 H12 3.4737 -3.1922 -2.3808 H 1 noname 0.0629 51 H13 6.1205 -4.4904 -7.6571 H 1 noname 0.0840 52 H14 3.4004 1.2874 -4.6776 H 1 noname 0.0630 53 H15 2.4973 -1.2466 -1.2118 H 1 noname 0.0630 54 H16 1.0890 2.8353 0.1806 H 1 noname 0.0462 55 H17 0.1899 1.6798 -1.0113 H 1 noname 0.0462 56 H18 3.7618 -0.0417 -0.0813 H 1 noname 0.0462 57 H19 3.6274 1.5722 0.8891 H 1 noname 0.0462 58 H20 -0.5780 1.5089 1.4116 H 1 noname 0.0616 59 H21 3.0361 -0.3932 2.2968 H 1 noname 0.0616 60 H22 -0.6795 -0.8653 1.4014 H 1 noname 0.0294 61 H23 -0.0945 -0.5577 -0.3671 H 1 noname 0.0294 62 H24 1.8366 -1.5412 0.0959 H 1 noname 0.0294 63 H25 1.2440 -1.8661 1.8588 H 1 noname 0.0294 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 12 15 2 17 14 16 2 18 14 17 1 19 15 18 1 20 16 19 1 21 16 20 1 22 17 21 2 23 17 18 1 24 18 22 1 25 19 23 2 26 19 24 1 27 20 25 2 28 21 25 1 29 23 26 1 30 24 27 2 31 26 28 2 32 27 28 1 33 28 29 1 34 29 30 2 35 29 31 1 36 31 32 1 37 31 33 1 38 32 34 1 39 33 35 1 40 34 36 1 41 34 37 1 42 35 38 1 43 35 36 1 44 37 38 1 45 8 39 1 46 9 40 1 47 10 41 1 48 11 42 1 49 13 43 1 50 15 44 1 51 20 45 1 52 22 46 1 53 22 47 1 54 22 48 1 55 23 49 1 56 24 50 1 57 25 51 1 58 26 52 1 59 27 53 1 60 32 54 1 61 32 55 1 62 33 56 1 63 33 57 1 64 34 58 1 65 35 59 1 66 37 60 1 67 37 61 1 68 38 62 1 69 38 63 1 @SUBSTRUCTURE 1 noname 1