@MOLECULE 75905628 77 79 1 SMALL USER_CHARGES @ATOM 1 O1 0.2553 3.2722 -1.8908 O.3 1 noname -0.3515 2 O2 -0.6029 5.9311 -0.7353 O.3 1 noname -0.3409 3 O3 -0.1578 8.1282 -0.9004 O.3 1 noname -0.3414 4 O4 -1.3010 0.3129 -2.5371 O.3 1 noname -0.3884 5 O5 -0.5187 2.8011 -5.0704 O.3 1 noname -0.3861 6 O6 0.2488 3.5731 0.7322 O.3 1 noname -0.3874 7 O7 -2.8052 6.4949 -2.9280 O.3 1 noname -0.3860 8 O8 -1.7331 3.1822 2.7837 O.3 1 noname -0.3874 9 O9 -1.9585 11.2032 -2.1319 O.3 1 noname -0.3885 10 O10 -1.6238 5.4128 4.0607 O.3 1 noname -0.3874 11 O11 1.1385 10.1028 0.7720 O.3 1 noname -0.3934 12 O12 0.1627 7.3105 1.8273 O.3 1 noname -0.3878 13 O13 3.4980 3.8179 -2.7340 O.2 1 noname -0.2487 14 O14 -1.0363 8.2611 4.2079 O.3 1 noname -0.3934 15 N1 -3.2279 3.2672 -3.1827 N.3 1 noname -0.3231 16 N2 2.0581 2.0067 -2.5554 N.3 1 noname 0.0554 17 N3 -3.8625 9.1221 -2.8447 N.3 1 noname -0.3231 18 N4 4.3464 1.9642 -1.8888 N.2 1 noname -0.1587 19 N5 5.3404 0.0820 -0.9574 N.3 1 noname -0.1313 20 C1 -1.0555 3.8562 -2.0638 C.3 1 noname 0.1064 21 C2 -1.3866 4.6973 -0.7614 C.3 1 noname 0.1172 22 C3 -2.0782 2.6877 -2.4665 C.3 1 noname 0.0625 23 C4 -1.5149 1.4711 -3.3445 C.3 1 noname 0.1016 24 C5 -0.1454 1.9475 -3.9856 C.3 1 noname 0.1220 25 C6 -1.1391 3.8493 0.5420 C.3 1 noname 0.1114 26 C7 0.8966 2.7422 -3.0676 C.3 1 noname 0.1513 27 C8 -0.8257 7.0664 -1.6324 C.3 1 noname 0.1859 28 C9 -2.3085 7.4088 -1.9698 C.3 1 noname 0.1226 29 C10 -1.7608 4.3140 1.9029 C.3 1 noname 0.1111 30 C11 -2.4461 8.8389 -2.5507 C.3 1 noname 0.0644 31 C12 -1.8887 9.8856 -1.5637 C.3 1 noname 0.1004 32 C13 -0.4216 9.5532 -1.1139 C.3 1 noname 0.1113 33 C14 -1.0601 5.4378 2.7371 C.3 1 noname 0.1107 34 C15 -0.2039 10.1351 0.3174 C.3 1 noname 0.0722 35 C16 -1.1776 6.8986 2.1546 C.3 1 noname 0.1056 36 C17 1.9507 0.7095 -2.1346 C.2 1 noname -0.0516 37 C18 3.2792 2.6342 -2.4163 C.2 1 noname 0.1025 38 C19 -1.8739 7.9313 3.1054 C.3 1 noname 0.0718 39 C20 3.0384 0.0057 -1.5919 C.2 1 noname -0.0083 40 C21 4.2617 0.6833 -1.4750 C.2 1 noname -0.0358 41 H1 -1.0144 4.5564 -2.9039 H 1 noname 0.0650 42 H2 -2.4552 4.9391 -0.7884 H 1 noname 0.0661 43 H3 -2.5017 2.2401 -1.5654 H 1 noname 0.0518 44 H4 -2.2136 1.1719 -4.1347 H 1 noname 0.0646 45 H5 0.3634 1.1014 -4.4550 H 1 noname 0.0670 46 H6 -1.6038 2.8710 0.3763 H 1 noname 0.0657 47 H7 1.2373 3.6113 -3.6408 H 1 noname 0.0816 48 H8 -0.2667 6.9350 -2.5592 H 1 noname 0.0951 49 H9 -2.9102 7.3194 -1.0620 H 1 noname 0.0671 50 H10 -2.7939 4.6199 1.7338 H 1 noname 0.0657 51 H11 -1.8858 8.9122 -3.4884 H 1 noname 0.0519 52 H12 -2.5370 9.8879 -0.6746 H 1 noname 0.0646 53 H13 0.2856 9.9611 -1.8548 H 1 noname 0.0656 54 H14 -3.7072 3.8717 -2.5114 H 1 noname 0.1188 55 H15 -3.8606 2.4888 -3.3865 H 1 noname 0.1188 56 H16 -0.0094 5.1492 2.8774 H 1 noname 0.0657 57 H17 -2.1921 0.0732 -2.2071 H 1 noname 0.2106 58 H18 0.3310 3.0488 -5.4887 H 1 noname 0.2107 59 H19 0.6461 4.4520 0.9029 H 1 noname 0.2106 60 H20 -0.5701 11.1479 0.4232 H 1 noname 0.0591 61 H21 -0.7875 9.5332 1.0076 H 1 noname 0.0591 62 H22 -1.7687 6.9126 1.2330 H 1 noname 0.0652 63 H23 -3.9285 10.0936 -3.1468 H 1 noname 0.1188 64 H24 -4.3858 9.0357 -1.9720 H 1 noname 0.1188 65 H25 -2.2676 6.6509 -3.7364 H 1 noname 0.2107 66 H26 -2.2757 2.4818 2.3711 H 1 noname 0.2106 67 H27 1.0732 0.2006 -2.1997 H 1 noname 0.0759 68 H28 -1.5443 11.7784 -1.4456 H 1 noname 0.2106 69 H29 -2.8227 7.5446 3.4860 H 1 noname 0.0591 70 H30 -2.1280 8.8461 2.5628 H 1 noname 0.0591 71 H31 -2.5884 5.5776 4.0082 H 1 noname 0.2106 72 H32 2.9416 -0.9638 -1.2901 H 1 noname 0.0666 73 H33 1.7018 10.6266 0.1647 H 1 noname 0.2101 74 H34 0.7153 7.2974 2.6366 H 1 noname 0.2106 75 H35 -1.4950 8.9069 4.7849 H 1 noname 0.2101 76 H36 6.0861 0.7024 -0.9541 H 1 noname 0.1257 77 H37 5.1493 -0.1987 -0.0488 H 1 noname 0.1257 @BOND 1 1 20 1 2 1 26 1 3 21 2 1 4 27 2 1 5 3 27 1 6 3 32 1 7 23 4 1 8 4 57 1 9 24 5 1 10 5 58 1 11 25 6 1 12 6 59 1 13 28 7 1 14 7 65 1 15 29 8 1 16 8 66 1 17 31 9 1 18 9 68 1 19 33 10 1 20 10 71 1 21 11 34 1 22 11 73 1 23 35 12 1 24 12 74 1 25 13 37 2 26 14 38 1 27 14 75 1 28 22 15 1 29 15 54 1 30 15 55 1 31 26 16 1 32 16 36 1 33 16 37 1 34 30 17 1 35 17 63 1 36 17 64 1 37 18 37 1 38 18 40 2 39 19 40 1 40 19 76 1 41 19 77 1 42 20 21 1 43 20 22 1 44 20 41 1 45 21 25 1 46 21 42 1 47 22 23 1 48 22 43 1 49 23 24 1 50 23 44 1 51 24 26 1 52 24 45 1 53 25 29 1 54 25 46 1 55 26 47 1 56 27 28 1 57 27 48 1 58 28 30 1 59 28 49 1 60 29 33 1 61 29 50 1 62 30 31 1 63 30 51 1 64 31 32 1 65 31 52 1 66 32 34 1 67 32 53 1 68 33 35 1 69 33 56 1 70 34 60 1 71 34 61 1 72 35 38 1 73 35 62 1 74 36 39 2 75 36 67 1 76 38 69 1 77 38 70 1 78 39 40 1 79 39 72 1 @SUBSTRUCTURE 1 noname 1