@MOLECULE 71587383 42 43 1 SMALL USER_CHARGES @ATOM 1 S1 -2.6490 -1.0634 0.2102 S.3 1 noname -0.1427 2 S2 -5.0638 -1.5976 -1.3785 S.3 1 noname -0.1427 3 C1 -3.2652 -1.6702 -1.3685 C.3 1 noname 0.0509 4 C2 -2.8121 -3.1175 -1.5706 C.3 1 noname -0.0322 5 C3 -3.3639 -3.9873 -0.4393 C.3 1 noname -0.0543 6 C4 -0.8505 -1.1360 0.2202 C.3 1 noname 0.0196 7 C5 -5.6800 -2.2043 -2.9571 C.3 1 noname 0.0196 8 C6 -2.9108 -5.4347 -0.6414 C.3 1 noname -0.0653 9 C7 -0.3507 -0.6438 1.5006 C.2 1 noname -0.0506 10 C8 -7.1387 -2.1455 -2.9653 C.2 1 noname -0.0506 11 C9 -0.0653 0.7069 1.6625 C.2 1 noname -0.0544 12 C10 -7.8450 -2.5650 -4.0865 C.2 1 noname -0.0544 13 C11 -0.1604 -1.5260 2.5578 C.2 1 noname -0.0544 14 C12 -7.8213 -1.6699 -1.8517 C.2 1 noname -0.0544 15 C13 0.4106 1.1754 2.8816 C.2 1 noname -0.0598 16 C14 -9.2339 -2.5089 -4.0943 C.2 1 noname -0.0598 17 C15 0.3155 -1.0574 3.7769 C.2 1 noname -0.0598 18 C16 -9.2102 -1.6138 -1.8594 C.2 1 noname -0.0598 19 C17 0.6010 0.2933 3.9388 C.2 1 noname -0.0614 20 C18 -9.9164 -2.0334 -2.9807 C.2 1 noname -0.0614 21 H1 -2.8721 -1.0504 -2.1744 H 1 noname 0.0532 22 H2 -3.1852 -3.4849 -2.5265 H 1 noname 0.0286 23 H3 -1.7230 -3.1614 -1.5645 H 1 noname 0.0286 24 H4 -4.4530 -3.9434 -0.4454 H 1 noname 0.0264 25 H5 -2.9908 -3.6199 0.5166 H 1 noname 0.0264 26 H6 -0.5277 -2.1671 0.0762 H 1 noname 0.0430 27 H7 -0.4574 -0.5163 -0.5857 H 1 noname 0.0430 28 H8 -5.3571 -3.2354 -3.1011 H 1 noname 0.0430 29 H9 -5.2868 -1.5846 -3.7631 H 1 noname 0.0430 30 H10 -3.3039 -6.0544 0.1645 H 1 noname 0.0230 31 H11 -3.2839 -5.8021 -1.5974 H 1 noname 0.0230 32 H12 -1.8217 -5.4786 -0.6354 H 1 noname 0.0230 33 H13 -0.2050 1.3542 0.8867 H 1 noname 0.0625 34 H14 -7.3441 -2.9140 -4.9037 H 1 noname 0.0625 35 H15 -7.3031 -1.3620 -1.0289 H 1 noname 0.0625 36 H16 -0.3698 -2.5172 2.4391 H 1 noname 0.0625 37 H17 0.6201 2.1666 3.0004 H 1 noname 0.0622 38 H18 -9.7521 -2.8168 -4.9171 H 1 noname 0.0622 39 H19 0.4552 -1.7048 4.5527 H 1 noname 0.0622 40 H20 -9.7111 -1.2648 -1.0423 H 1 noname 0.0622 41 H21 0.9501 0.6371 4.8334 H 1 noname 0.0622 42 H22 -10.9356 -1.9922 -2.9864 H 1 noname 0.0622 @BOND 1 1 3 1 2 1 6 1 3 2 3 1 4 2 7 1 5 3 4 1 6 3 21 1 7 4 5 1 8 4 22 1 9 4 23 1 10 5 8 1 11 5 24 1 12 5 25 1 13 6 9 1 14 6 26 1 15 6 27 1 16 7 10 1 17 7 28 1 18 7 29 1 19 8 30 1 20 8 31 1 21 8 32 1 22 9 11 2 23 9 13 1 24 10 12 2 25 10 14 1 26 11 15 1 27 11 33 1 28 12 16 1 29 12 34 1 30 13 17 2 31 13 36 1 32 14 18 2 33 14 35 1 34 15 19 2 35 15 37 1 36 16 20 2 37 16 38 1 38 17 19 1 39 17 39 1 40 18 20 1 41 18 40 1 42 19 41 1 43 20 42 1 @SUBSTRUCTURE 1 noname 1