@MOLECULE 71313954 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 1.6757 -0.9159 1.8531 O.3 1 noname -0.3643 2 O2 3.9531 3.5594 2.4804 O.3 1 noname -0.3810 3 O3 5.6769 4.7207 0.7389 O.2 1 noname -0.2776 4 O4 6.0708 2.9106 -1.5362 O.3 1 noname -0.2014 5 O5 2.1011 2.0656 6.9903 O.2 1 noname -0.3034 6 O6 6.9849 2.5598 -3.5611 O.2 1 noname -0.2538 7 C1 1.0617 0.2017 2.5263 C.3 1 noname 0.1105 8 C2 0.4900 1.2739 1.5203 C.3 1 noname -0.0046 9 C3 2.9469 2.0026 0.8320 C.3 1 noname 0.0096 10 C4 1.5559 2.4141 1.4379 C.3 1 noname -0.0266 11 C5 2.5930 -0.0258 2.5101 C.3 1 noname 0.0896 12 C6 3.5703 0.7957 1.6504 C.3 1 noname -0.0149 13 C7 0.3487 0.0247 3.9343 C.3 1 noname 0.0391 14 C8 3.6945 3.4083 1.0501 C.3 1 noname 0.1334 15 C9 1.2201 3.7308 0.7066 C.3 1 noname -0.0436 16 C10 2.5819 4.4866 0.6949 C.3 1 noname -0.0071 17 C11 -0.9179 1.7948 1.9634 C.3 1 noname -0.0435 18 C12 2.8236 1.4652 -0.6638 C.3 1 noname -0.0561 19 C13 -0.0623 1.4118 4.3142 C.2 1 noname -0.0277 20 C14 -0.9964 2.1760 3.4710 C.3 1 noname -0.0302 21 C15 -0.8698 -0.9598 3.8733 C.3 1 noname -0.0494 22 C16 1.2407 -0.6030 4.9380 C.2 1 noname -0.0378 23 C17 5.0681 3.6493 0.5011 C.2 1 noname 0.1750 24 C18 2.7149 5.2576 -0.6443 C.3 1 noname -0.0593 25 C19 0.5117 2.0363 5.3763 C.2 1 noname 0.0222 26 C20 1.7959 0.0753 5.9391 C.2 1 noname 0.0171 27 C21 5.9034 2.6553 -0.1581 C.3 1 noname 0.1179 28 C22 1.4857 1.4063 6.1294 C.2 1 noname 0.0643 29 C23 6.7133 2.0891 -2.4317 C.2 1 noname 0.1420 30 C24 7.0964 0.6807 -2.1658 C.3 1 noname 0.0308 31 C25 6.2317 -0.3232 -2.9470 C.3 1 noname -0.0560 32 H1 0.3431 0.8206 0.5374 H 1 noname 0.0337 33 H2 1.6637 2.7247 2.4906 H 1 noname 0.0313 34 H3 3.0951 -0.5835 3.2955 H 1 noname 0.0634 35 H4 4.0726 0.0654 1.0181 H 1 noname 0.0301 36 H5 4.3563 1.1558 2.3167 H 1 noname 0.0301 37 H6 0.4657 4.3184 1.2172 H 1 noname 0.0273 38 H7 0.8396 3.5145 -0.2908 H 1 noname 0.0273 39 H8 2.5601 5.2479 1.4895 H 1 noname 0.0334 40 H9 -1.6616 1.0300 1.7488 H 1 noname 0.0274 41 H10 -1.2276 2.6511 1.3584 H 1 noname 0.0274 42 H11 3.7735 1.0979 -1.0772 H 1 noname 0.0237 43 H12 2.1412 0.6178 -0.6896 H 1 noname 0.0237 44 H13 2.4621 2.2366 -1.3479 H 1 noname 0.0237 45 H14 -2.0162 2.0451 3.8396 H 1 noname 0.0313 46 H15 -0.7788 3.2452 3.5223 H 1 noname 0.0313 47 H16 -1.3349 -1.0555 4.8578 H 1 noname 0.0243 48 H17 -1.6455 -0.6511 3.1857 H 1 noname 0.0243 49 H18 -0.5527 -1.9545 3.5521 H 1 noname 0.0243 50 H19 1.4824 -1.5638 4.8410 H 1 noname 0.0587 51 H20 1.8817 5.9552 -0.7301 H 1 noname 0.0234 52 H21 2.6759 4.5755 -1.4924 H 1 noname 0.0234 53 H22 3.6446 5.8230 -0.6884 H 1 noname 0.0234 54 H23 4.4004 4.4281 2.5920 H 1 noname 0.2115 55 H24 0.2649 2.9665 5.6249 H 1 noname 0.0663 56 H25 2.4457 -0.3757 6.5445 H 1 noname 0.0660 57 H26 5.5139 1.6615 -0.0270 H 1 noname 0.0657 58 H27 6.9137 2.7066 0.2478 H 1 noname 0.0657 59 H28 7.0143 0.4773 -1.0981 H 1 noname 0.0369 60 H29 8.1104 0.5239 -2.5336 H 1 noname 0.0369 61 H30 6.5546 -1.3382 -2.7154 H 1 noname 0.0236 62 H31 5.1866 -0.2007 -2.6629 H 1 noname 0.0236 63 H32 6.3412 -0.1421 -4.0162 H 1 noname 0.0236 @BOND 1 7 1 1 2 1 11 1 3 14 2 1 4 2 54 1 5 3 23 2 6 4 27 1 7 4 29 1 8 5 28 2 9 6 29 2 10 7 8 1 11 7 11 1 12 7 13 1 13 8 10 1 14 8 17 1 15 8 32 1 16 9 10 1 17 9 12 1 18 9 14 1 19 9 18 1 20 10 15 1 21 10 33 1 22 11 12 1 23 11 34 1 24 12 35 1 25 12 36 1 26 13 19 1 27 13 21 1 28 13 22 1 29 14 16 1 30 14 23 1 31 15 16 1 32 15 37 1 33 15 38 1 34 16 24 1 35 16 39 1 36 17 20 1 37 17 40 1 38 17 41 1 39 18 42 1 40 18 43 1 41 18 44 1 42 19 20 1 43 19 25 2 44 20 45 1 45 20 46 1 46 21 47 1 47 21 48 1 48 21 49 1 49 22 26 2 50 22 50 1 51 23 27 1 52 24 51 1 53 24 52 1 54 24 53 1 55 25 28 1 56 25 55 1 57 26 28 1 58 26 56 1 59 27 57 1 60 27 58 1 61 29 30 1 62 30 31 1 63 30 59 1 64 30 60 1 65 31 61 1 66 31 62 1 67 31 63 1 @SUBSTRUCTURE 1 noname 1