@MOLECULE 91824132 69 70 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4623 2.9577 2.1760 O.3 1 noname -0.2670 2 O2 0.2951 4.3396 0.5919 O.3 1 noname -0.2673 3 O3 -12.2499 0.7155 -3.4929 O.3 1 noname -0.2100 4 O4 -13.4613 0.5002 -1.6064 O.2 1 noname -0.2586 5 N1 -5.1957 -0.4526 -1.0834 N.3 1 noname -0.3059 6 N2 0.0037 -1.7402 -2.5470 N.1 1 noname -0.1920 7 C1 -0.3970 -1.1591 -0.1383 C.3 1 noname 0.0846 8 C2 0.5969 -1.9195 0.7419 C.3 1 noname -0.0242 9 C3 -1.8246 -1.5494 0.2498 C.3 1 noname -0.0288 10 C4 -2.8184 -0.7890 -0.6304 C.3 1 noname -0.0386 11 C5 -0.2162 0.2771 0.0524 C.2 1 noname -0.0485 12 C6 -4.2460 -1.1793 -0.2423 C.3 1 noname -0.0020 13 C7 2.0244 -1.5292 0.3538 C.3 1 noname -0.0609 14 C8 0.4074 -3.4246 0.5421 C.3 1 noname -0.0609 15 C9 -0.1796 -1.4744 -1.4453 C.1 1 noname 0.0689 16 C10 -0.9357 0.9433 1.0376 C.2 1 noname -0.0126 17 C11 0.6753 0.9781 -0.7512 C.2 1 noname -0.0536 18 C12 -6.5598 -0.8256 -0.7125 C.3 1 noname 0.0020 19 C13 -0.7636 2.3106 1.2191 C.2 1 noname 0.0278 20 C14 0.8474 2.3454 -0.5697 C.2 1 noname -0.0196 21 C15 -5.0146 0.9855 -0.8925 C.3 1 noname -0.0133 22 C16 -7.5536 -0.0652 -1.5928 C.3 1 noname 0.0148 23 C17 0.1280 3.0117 0.4155 C.2 1 noname 0.0255 24 C18 -8.9159 -0.4376 -1.2224 C.2 1 noname -0.0377 25 C19 -9.9966 0.1283 -1.8887 C.2 1 noname -0.0082 26 C20 -9.1320 -1.3581 -0.2036 C.2 1 noname -0.0375 27 C21 -11.2935 -0.2264 -1.5360 C.2 1 noname -0.0043 28 C22 -2.6883 3.4248 1.6327 C.3 1 noname 0.0424 29 C23 -10.4290 -1.7127 0.1491 C.2 1 noname -0.0438 30 C24 1.3347 4.5651 1.5325 C.3 1 noname 0.0424 31 C25 -11.5097 -1.1468 -0.5172 C.2 1 noname -0.0127 32 C26 -12.3743 0.3395 -2.2023 C.2 1 noname 0.0864 33 C27 -13.3789 0.6836 -4.3536 C.3 1 noname 0.0457 34 H1 0.4228 -1.6672 1.7879 H 1 noname 0.0316 35 H2 -1.9986 -1.2970 1.2958 H 1 noname 0.0287 36 H3 -1.9595 -2.6216 0.1074 H 1 noname 0.0287 37 H4 -2.6835 0.2832 -0.4881 H 1 noname 0.0280 38 H5 -2.6444 -1.0413 -1.6764 H 1 noname 0.0280 39 H6 -4.4200 -0.9269 0.8037 H 1 noname 0.0430 40 H7 -4.3809 -2.2515 -0.3847 H 1 noname 0.0430 41 H8 2.7324 -2.0710 0.9809 H 1 noname 0.0234 42 H9 1.1155 -3.9663 1.1692 H 1 noname 0.0234 43 H10 -0.6096 -3.7026 0.8186 H 1 noname 0.0234 44 H11 0.5814 -3.6769 -0.5039 H 1 noname 0.0234 45 H12 2.1594 -0.4570 0.4962 H 1 noname 0.0234 46 H13 2.1984 -1.7816 -0.6922 H 1 noname 0.0234 47 H14 -1.5899 0.4289 1.6273 H 1 noname 0.0654 48 H15 1.2032 0.4892 -1.4742 H 1 noname 0.0627 49 H16 -6.7338 -0.5732 0.3335 H 1 noname 0.0433 50 H17 -6.6947 -1.8978 -0.8549 H 1 noname 0.0433 51 H18 -5.7227 1.5273 -1.5196 H 1 noname 0.0394 52 H19 -5.1887 1.2379 0.1535 H 1 noname 0.0394 53 H20 -3.9976 1.2636 -1.1690 H 1 noname 0.0394 54 H21 1.5016 2.8598 -1.1594 H 1 noname 0.0651 55 H22 -7.4187 1.0070 -1.4504 H 1 noname 0.0329 56 H23 -7.3796 -0.3175 -2.6388 H 1 noname 0.0329 57 H24 -9.8380 0.8037 -2.6363 H 1 noname 0.0634 58 H25 -8.3390 -1.7733 0.2853 H 1 noname 0.0625 59 H26 -3.2525 3.9473 2.4052 H 1 noname 0.0535 60 H27 -3.2699 2.5782 1.2678 H 1 noname 0.0535 61 H28 -2.4836 4.1074 0.8079 H 1 noname 0.0535 62 H29 -10.5876 -2.3882 0.8967 H 1 noname 0.0622 63 H30 1.4697 5.6373 1.6749 H 1 noname 0.0535 64 H31 1.0707 4.1026 2.4836 H 1 noname 0.0535 65 H32 2.2618 4.1283 1.1610 H 1 noname 0.0535 66 H33 -12.4614 -1.4071 -0.2584 H 1 noname 0.0631 67 H34 -13.0867 1.0193 -5.3486 H 1 noname 0.0536 68 H35 -14.1538 1.3419 -3.9610 H 1 noname 0.0536 69 H36 -13.7626 -0.3350 -4.4119 H 1 noname 0.0536 @BOND 1 1 19 1 2 1 28 1 3 2 23 1 4 2 30 1 5 3 32 1 6 3 33 1 7 4 32 2 8 5 12 1 9 5 18 1 10 5 21 1 11 6 15 3 12 7 8 1 13 7 9 1 14 7 11 1 15 7 15 1 16 8 13 1 17 8 14 1 18 8 34 1 19 9 10 1 20 9 35 1 21 9 36 1 22 10 12 1 23 10 37 1 24 10 38 1 25 11 16 2 26 11 17 1 27 12 39 1 28 12 40 1 29 13 41 1 30 13 45 1 31 13 46 1 32 14 42 1 33 14 43 1 34 14 44 1 35 16 19 1 36 16 47 1 37 17 20 2 38 17 48 1 39 18 22 1 40 18 49 1 41 18 50 1 42 19 23 2 43 20 23 1 44 20 54 1 45 21 51 1 46 21 52 1 47 21 53 1 48 22 24 1 49 22 55 1 50 22 56 1 51 24 25 2 52 24 26 1 53 25 27 1 54 25 57 1 55 26 29 2 56 26 58 1 57 27 31 2 58 27 32 1 59 28 59 1 60 28 60 1 61 28 61 1 62 29 31 1 63 29 62 1 64 30 63 1 65 30 64 1 66 30 65 1 67 31 66 1 68 33 67 1 69 33 68 1 70 33 69 1 @SUBSTRUCTURE 1 noname 1