@MOLECULE 57358013 68 69 1 SMALL USER_CHARGES @ATOM 1 O1 0.1052 2.4938 2.8125 O.3 1 noname -0.2670 2 O2 2.4419 3.1332 1.5324 O.3 1 noname -0.2673 3 O3 -10.3073 5.9647 -2.0728 O.3 1 noname -0.2673 4 O4 -11.7035 4.2610 -0.4431 O.3 1 noname -0.2684 5 N1 -4.4402 1.7864 -1.0645 N.3 1 noname -0.3059 6 N2 -0.2848 -1.5189 -2.6896 N.1 1 noname -0.1921 7 C1 -0.6055 -1.2135 -0.2190 C.3 1 noname 0.0821 8 C2 -2.0839 -0.9513 0.0748 C.3 1 noname -0.0291 9 C3 -2.5328 0.3146 -0.6580 C.3 1 noname -0.0386 10 C4 -0.1566 -2.4794 0.5138 C.3 1 noname -0.0331 11 C5 -4.0113 0.5768 -0.3642 C.3 1 noname -0.0020 12 C6 0.1904 -0.0782 0.2384 C.2 1 noname -0.0486 13 C7 -5.8529 2.0370 -0.7837 C.3 1 noname 0.0020 14 C8 1.3218 -2.7416 0.2200 C.3 1 noname -0.0635 15 C9 -0.4315 -1.3792 -1.5596 C.1 1 noname 0.0687 16 C10 -0.2372 0.6782 1.3233 C.2 1 noname -0.0126 17 C11 1.3758 0.2462 -0.4110 C.2 1 noname -0.0537 18 C12 -6.3018 3.3028 -1.5166 C.3 1 noname 0.0129 19 C13 -3.6432 2.9232 -0.6064 C.3 1 noname -0.0133 20 C14 0.5206 1.7591 1.7588 C.2 1 noname 0.0278 21 C15 2.1336 1.3270 0.0245 C.2 1 noname -0.0197 22 C16 1.7059 2.0835 1.1094 C.2 1 noname 0.0255 23 C17 -7.7126 3.5531 -1.2362 C.2 1 noname -0.0587 24 C18 -8.3475 4.6556 -1.7960 C.2 1 noname -0.0242 25 C19 -8.4209 2.6888 -0.4095 C.2 1 noname -0.0650 26 C20 -9.6907 4.8939 -1.5291 C.2 1 noname 0.0237 27 C21 -9.7640 2.9271 -0.1426 C.2 1 noname -0.0236 28 C22 -10.3989 4.0296 -0.7024 C.2 1 noname 0.0178 29 C23 -0.7150 3.5581 2.3535 C.3 1 noname 0.0424 30 C24 3.3746 2.6945 2.5091 C.3 1 noname 0.0424 31 C25 -10.8657 5.6029 -3.3273 C.3 1 noname 0.0424 32 C26 -11.8186 5.0794 0.7116 C.3 1 noname 0.0424 33 H1 -2.6782 -1.7988 -0.2667 H 1 noname 0.0286 34 H2 -2.2232 -0.8187 1.1477 H 1 noname 0.0286 35 H3 -2.3935 0.1820 -1.7309 H 1 noname 0.0280 36 H4 -1.9386 1.1621 -0.3165 H 1 noname 0.0280 37 H5 -0.7508 -3.3269 0.1723 H 1 noname 0.0283 38 H6 -0.2959 -2.3468 1.5867 H 1 noname 0.0283 39 H7 -4.6055 -0.2708 -0.7057 H 1 noname 0.0430 40 H8 -4.1505 0.7094 0.7087 H 1 noname 0.0430 41 H9 -6.4471 1.1894 -1.1253 H 1 noname 0.0433 42 H10 -5.9922 2.1696 0.2892 H 1 noname 0.0433 43 H11 1.6416 -3.6434 0.7421 H 1 noname 0.0231 44 H12 1.4611 -2.8742 -0.8529 H 1 noname 0.0231 45 H13 1.9160 -1.8940 0.5615 H 1 noname 0.0231 46 H14 -1.1071 0.4402 1.7999 H 1 noname 0.0654 47 H15 1.6896 -0.3089 -1.2071 H 1 noname 0.0627 48 H16 -6.1625 3.1702 -2.5895 H 1 noname 0.0329 49 H17 -5.7076 4.1504 -1.1751 H 1 noname 0.0329 50 H18 -3.9630 3.8251 -1.1285 H 1 noname 0.0394 51 H19 -3.7825 3.0558 0.4665 H 1 noname 0.0394 52 H20 -2.5899 2.7364 -0.8158 H 1 noname 0.0394 53 H21 3.0034 1.5651 -0.4520 H 1 noname 0.0651 54 H22 -7.8278 5.2898 -2.4027 H 1 noname 0.0654 55 H23 -7.9550 1.8798 0.0013 H 1 noname 0.0626 56 H24 -10.2837 2.2929 0.4641 H 1 noname 0.0651 57 H25 -1.0504 4.1513 3.2042 H 1 noname 0.0535 58 H26 -1.5805 3.1506 1.8310 H 1 noname 0.0535 59 H27 -0.1439 4.1895 1.6729 H 1 noname 0.0535 60 H28 3.9688 3.5421 2.8506 H 1 noname 0.0535 61 H29 2.8392 2.2620 3.3544 H 1 noname 0.0535 62 H30 4.0317 1.9426 2.0721 H 1 noname 0.0535 63 H31 -11.3636 6.4675 -3.7663 H 1 noname 0.0535 64 H32 -11.5894 4.8003 -3.1850 H 1 noname 0.0535 65 H33 -10.0728 5.2632 -3.9936 H 1 noname 0.0535 66 H34 -12.8719 5.2662 0.9209 H 1 noname 0.0535 67 H35 -11.3633 4.5730 1.5627 H 1 noname 0.0535 68 H36 -11.3091 6.0271 0.5376 H 1 noname 0.0535 @BOND 1 1 20 1 2 1 29 1 3 2 22 1 4 2 30 1 5 3 26 1 6 3 31 1 7 4 28 1 8 4 32 1 9 5 11 1 10 5 13 1 11 5 19 1 12 6 15 3 13 7 8 1 14 7 10 1 15 7 12 1 16 7 15 1 17 8 9 1 18 8 33 1 19 8 34 1 20 9 11 1 21 9 35 1 22 9 36 1 23 10 14 1 24 10 37 1 25 10 38 1 26 11 39 1 27 11 40 1 28 12 16 2 29 12 17 1 30 13 18 1 31 13 41 1 32 13 42 1 33 14 43 1 34 14 44 1 35 14 45 1 36 16 20 1 37 16 46 1 38 17 21 2 39 17 47 1 40 18 23 1 41 18 48 1 42 18 49 1 43 19 50 1 44 19 51 1 45 19 52 1 46 20 22 2 47 21 22 1 48 21 53 1 49 23 24 2 50 23 25 1 51 24 26 1 52 24 54 1 53 25 27 2 54 25 55 1 55 26 28 2 56 27 28 1 57 27 56 1 58 29 57 1 59 29 58 1 60 29 59 1 61 30 60 1 62 30 61 1 63 30 62 1 64 31 63 1 65 31 64 1 66 31 65 1 67 32 66 1 68 32 67 1 69 32 68 1 @SUBSTRUCTURE 1 noname 1