@MOLECULE 71587706 65 64 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6569 12.1860 7.9706 O.3 1 noname -0.2189 2 O2 -1.8663 12.1173 5.7292 O.2 1 noname -0.2559 3 C1 5.2966 -0.3915 -3.9438 C.3 1 noname -0.0533 4 C2 6.1332 -1.6705 -4.0169 C.3 1 noname -0.0530 5 C3 5.1695 0.0521 -2.4851 C.3 1 noname -0.0533 6 C4 6.2603 -2.1141 -5.4757 C.3 1 noname -0.0507 7 C5 4.3330 1.3310 -2.4120 C.3 1 noname -0.0533 8 C6 7.0968 -3.3930 -5.5488 C.3 1 noname -0.0445 9 C7 4.2058 1.7746 -0.9532 C.3 1 noname -0.0533 10 C8 3.3693 3.0536 -0.8801 C.3 1 noname -0.0533 11 C9 3.2422 3.4972 0.5786 C.3 1 noname -0.0533 12 C10 2.4056 4.7761 0.6517 C.3 1 noname -0.0533 13 C11 2.2785 5.2197 2.1105 C.3 1 noname -0.0533 14 C12 1.4420 6.4987 2.1836 C.3 1 noname -0.0533 15 C13 1.3148 6.9423 3.6424 C.3 1 noname -0.0533 16 C14 7.2240 -3.8366 -7.0075 C.3 1 noname -0.0535 17 C15 0.4783 8.2212 3.7154 C.3 1 noname -0.0533 18 C16 8.4892 -3.1253 -4.9740 C.3 1 noname -0.0625 19 C17 0.3512 8.6648 5.1742 C.3 1 noname -0.0528 20 C18 5.8316 -4.1044 -7.5824 C.3 1 noname -0.0651 21 C19 -0.4854 9.9438 5.2473 C.3 1 noname -0.0439 22 C20 -0.6125 10.3873 6.7061 C.3 1 noname 0.0335 23 C21 -1.4108 11.6078 6.7758 C.2 1 noname 0.1348 24 H1 4.3047 -0.5823 -4.3533 H 1 noname 0.0266 25 H2 5.7832 0.3944 -4.5215 H 1 noname 0.0266 26 H3 5.6466 -2.4564 -3.4393 H 1 noname 0.0266 27 H4 7.1251 -1.4797 -3.6074 H 1 noname 0.0266 28 H5 4.6829 -0.7339 -1.9074 H 1 noname 0.0266 29 H6 6.1615 0.2428 -2.0756 H 1 noname 0.0266 30 H7 5.2683 -2.3048 -5.8852 H 1 noname 0.0269 31 H8 6.7469 -1.3281 -6.0533 H 1 noname 0.0269 32 H9 3.3410 1.1403 -2.8215 H 1 noname 0.0266 33 H10 4.8195 2.1169 -2.9896 H 1 noname 0.0266 34 H11 6.6103 -4.1789 -4.9711 H 1 noname 0.0300 35 H12 3.7193 0.9887 -0.3756 H 1 noname 0.0266 36 H13 5.1978 1.9654 -0.5437 H 1 noname 0.0266 37 H14 2.3773 2.8628 -1.2896 H 1 noname 0.0266 38 H15 3.8559 3.8395 -1.4578 H 1 noname 0.0266 39 H16 2.7556 2.7112 1.1563 H 1 noname 0.0266 40 H17 4.2341 3.6879 0.9882 H 1 noname 0.0266 41 H18 1.4137 4.5854 0.2422 H 1 noname 0.0266 42 H19 2.8922 5.5620 0.0741 H 1 noname 0.0266 43 H20 1.7919 4.4338 2.6881 H 1 noname 0.0266 44 H21 3.2705 5.4105 2.5200 H 1 noname 0.0266 45 H22 0.4500 6.3079 1.7741 H 1 noname 0.0266 46 H23 1.9285 7.2846 1.6059 H 1 noname 0.0266 47 H24 0.8283 6.1563 4.2200 H 1 noname 0.0266 48 H25 2.3068 7.1330 4.0519 H 1 noname 0.0266 49 H26 7.7105 -3.0507 -7.5852 H 1 noname 0.0266 50 H27 7.8199 -4.7478 -7.0596 H 1 noname 0.0266 51 H28 -0.5137 8.0305 3.3059 H 1 noname 0.0266 52 H29 0.9649 9.0071 3.1378 H 1 noname 0.0266 53 H30 9.0852 -4.0364 -5.0260 H 1 noname 0.0233 54 H31 8.3987 -2.8092 -3.9347 H 1 noname 0.0233 55 H32 8.9758 -2.3393 -5.5516 H 1 noname 0.0233 56 H33 -0.1354 7.8789 5.7519 H 1 noname 0.0267 57 H34 1.3431 8.8556 5.5837 H 1 noname 0.0267 58 H35 5.9221 -4.4204 -8.6216 H 1 noname 0.0230 59 H36 5.2356 -3.1932 -7.5303 H 1 noname 0.0230 60 H37 5.3450 -4.8903 -7.0047 H 1 noname 0.0230 61 H38 -1.4773 9.7530 4.8378 H 1 noname 0.0272 62 H39 0.0012 10.7297 4.6696 H 1 noname 0.0272 63 H40 -1.0991 9.6014 7.2837 H 1 noname 0.0372 64 H41 0.3795 10.5781 7.1156 H 1 noname 0.0372 65 H42 -1.7804 13.1565 8.0292 H 1 noname 0.2213 @BOND 1 1 23 1 2 1 65 1 3 2 23 2 4 3 4 1 5 3 5 1 6 3 24 1 7 3 25 1 8 4 6 1 9 4 26 1 10 4 27 1 11 5 7 1 12 5 28 1 13 5 29 1 14 6 8 1 15 6 30 1 16 6 31 1 17 7 9 1 18 7 32 1 19 7 33 1 20 8 16 1 21 8 18 1 22 8 34 1 23 9 10 1 24 9 35 1 25 9 36 1 26 10 11 1 27 10 37 1 28 10 38 1 29 11 12 1 30 11 39 1 31 11 40 1 32 12 13 1 33 12 41 1 34 12 42 1 35 13 14 1 36 13 43 1 37 13 44 1 38 14 15 1 39 14 45 1 40 14 46 1 41 15 17 1 42 15 47 1 43 15 48 1 44 16 20 1 45 16 49 1 46 16 50 1 47 17 19 1 48 17 51 1 49 17 52 1 50 18 53 1 51 18 54 1 52 18 55 1 53 19 21 1 54 19 56 1 55 19 57 1 56 20 58 1 57 20 59 1 58 20 60 1 59 21 22 1 60 21 61 1 61 21 62 1 62 22 23 1 63 22 63 1 64 22 64 1 @SUBSTRUCTURE 1 noname 1