@MOLECULE 72941537 56 58 1 SMALL USER_CHARGES @ATOM 1 O1 -2.8289 -1.4657 -1.1668 O.3 1 noname -0.2171 2 O2 -2.6809 -0.7665 -3.3026 O.2 1 noname -0.2536 3 C1 1.6498 -2.6696 -1.5150 C.3 1 noname -0.0256 4 C2 2.5651 -2.0690 -0.3418 C.3 1 noname -0.0328 5 C3 0.3445 -1.7104 -1.5681 C.3 1 noname -0.0209 6 C4 2.9326 -0.5304 -0.6461 C.3 1 noname -0.0377 7 C5 -0.8446 -2.1609 -2.5415 C.3 1 noname 0.0567 8 C6 0.6536 -0.1757 -1.6858 C.3 1 noname -0.0486 9 C7 1.1439 -4.1344 -1.2484 C.3 1 noname -0.0472 10 C8 1.6782 0.3536 -0.6741 C.3 1 noname -0.0498 11 C9 3.7889 -2.8305 0.2946 C.3 1 noname -0.0494 12 C10 3.8100 0.2336 0.3858 C.3 1 noname -0.0470 13 C11 4.0060 -0.5533 1.7105 C.3 1 noname -0.0388 14 C12 -1.2171 -3.6377 -2.2356 C.3 1 noname -0.0381 15 C13 -0.0433 -4.6506 -2.1185 C.3 1 noname -0.0517 16 C14 2.4956 -2.8039 -2.8241 C.3 1 noname -0.0591 17 C15 4.3820 -2.0665 1.5370 C.3 1 noname -0.0499 18 C16 -0.5916 -1.9743 -4.0576 C.3 1 noname -0.0499 19 C17 5.0687 0.1416 2.5641 C.3 1 noname -0.0442 20 C18 -2.1887 -1.4152 -2.3543 C.2 1 noname 0.1381 21 C19 4.6158 1.5684 2.8806 C.3 1 noname -0.0625 22 C20 5.2618 -0.6335 3.8690 C.3 1 noname -0.0625 23 H1 1.8980 -2.1091 0.5292 H 1 noname 0.0311 24 H2 -0.0855 -1.8030 -0.5564 H 1 noname 0.0319 25 H3 3.4246 -0.4432 -1.6253 H 1 noname 0.0306 26 H4 -0.2736 0.3898 -1.5936 H 1 noname 0.0270 27 H5 1.0762 -0.0315 -2.6802 H 1 noname 0.0270 28 H6 0.8966 -4.2470 -0.1928 H 1 noname 0.0272 29 H7 1.9848 -4.8159 -1.3776 H 1 noname 0.0272 30 H8 1.2290 0.3785 0.3188 H 1 noname 0.0269 31 H9 1.9394 1.3849 -0.9114 H 1 noname 0.0269 32 H10 3.4772 -3.8300 0.5976 H 1 noname 0.0270 33 H11 4.5609 -2.8846 -0.4731 H 1 noname 0.0270 34 H12 3.3574 1.2014 0.6016 H 1 noname 0.0272 35 H13 4.7977 0.3394 -0.0629 H 1 noname 0.0272 36 H14 3.0356 -0.5442 2.2069 H 1 noname 0.0305 37 H15 -1.9314 -3.9936 -2.9781 H 1 noname 0.0277 38 H16 -1.6727 -3.6159 -1.2456 H 1 noname 0.0277 39 H17 -0.4135 -5.5899 -1.7076 H 1 noname 0.0267 40 H18 0.3499 -4.7818 -3.1266 H 1 noname 0.0267 41 H19 1.8719 -3.2120 -3.6194 H 1 noname 0.0236 42 H20 2.8656 -1.8222 -3.1200 H 1 noname 0.0236 43 H21 3.3387 -3.4711 -2.6451 H 1 noname 0.0236 44 H22 4.1346 -2.6092 2.4493 H 1 noname 0.0269 45 H23 5.4634 -2.1318 1.4171 H 1 noname 0.0269 46 H24 -1.4642 -2.3131 -4.6160 H 1 noname 0.0241 47 H25 -0.4119 -0.9201 -4.2689 H 1 noname 0.0241 48 H26 0.2794 -2.5581 -4.3552 H 1 noname 0.0241 49 H27 6.0110 0.1725 2.0170 H 1 noname 0.0300 50 H28 6.0189 -0.1384 4.4771 H 1 noname 0.0233 51 H29 5.3729 2.0634 3.4887 H 1 noname 0.0233 52 H30 3.6735 1.5375 3.4277 H 1 noname 0.0233 53 H31 4.4782 2.1206 1.9510 H 1 noname 0.0233 54 H32 4.3195 -0.6644 4.4161 H 1 noname 0.0233 55 H33 5.5845 -1.6499 3.6435 H 1 noname 0.0233 56 H34 -3.3869 -0.7135 -0.8786 H 1 noname 0.2213 @BOND 1 1 20 1 2 1 56 1 3 2 20 2 4 3 4 1 5 3 5 1 6 3 9 1 7 3 16 1 8 4 6 1 9 4 11 1 10 4 23 1 11 5 7 1 12 5 8 1 13 5 24 1 14 6 10 1 15 6 12 1 16 6 25 1 17 7 14 1 18 7 18 1 19 7 20 1 20 8 10 1 21 8 26 1 22 8 27 1 23 9 15 1 24 9 28 1 25 9 29 1 26 10 30 1 27 10 31 1 28 11 17 1 29 11 32 1 30 11 33 1 31 12 13 1 32 12 34 1 33 12 35 1 34 13 17 1 35 13 19 1 36 13 36 1 37 14 15 1 38 14 37 1 39 14 38 1 40 15 39 1 41 15 40 1 42 16 41 1 43 16 42 1 44 16 43 1 45 17 44 1 46 17 45 1 47 18 46 1 48 18 47 1 49 18 48 1 50 19 21 1 51 19 22 1 52 19 49 1 53 21 51 1 54 21 52 1 55 21 53 1 56 22 50 1 57 22 54 1 58 22 55 1 @SUBSTRUCTURE 1 noname 1