@MOLECULE 91667943 65 68 1 SMALL USER_CHARGES @ATOM 1 O1 -1.7989 -9.0396 3.8337 O.2 1 noname -0.2978 2 O2 -3.8505 -7.8552 -0.8759 O.3 1 noname -0.2037 3 O3 -5.8358 -7.6100 -2.9845 O.3 1 noname -0.2061 4 O4 -4.5138 -8.2222 10.0001 O.2 1 noname -0.3012 5 O5 -1.8043 -7.1299 -1.2736 O.2 1 noname -0.2549 6 O6 -6.1816 -6.8267 -5.0476 O.2 1 noname -0.2552 7 C1 -4.4899 -9.6439 1.6147 C.3 1 noname -0.0171 8 C2 -5.5606 -10.0177 2.7014 C.3 1 noname -0.0316 9 C3 -4.9424 -10.5132 4.0656 C.3 1 noname -0.0271 10 C4 -4.0833 -9.3035 4.6274 C.3 1 noname 0.0299 11 C5 -5.4804 -9.0093 0.5756 C.3 1 noname -0.0059 12 C6 -6.6898 -10.7408 1.9257 C.3 1 noname -0.0492 13 C7 -3.7429 -9.2373 6.1895 C.3 1 noname -0.0007 14 C8 -3.4532 -8.6187 2.2174 C.3 1 noname 0.0124 15 C9 -6.7048 -9.9787 0.5868 C.3 1 noname -0.0470 16 C10 -6.0553 -10.9154 5.0710 C.3 1 noname -0.0456 17 C11 -3.0390 -8.9894 3.5970 C.2 1 noname 0.1360 18 C12 -3.6948 -10.8954 1.0664 C.3 1 noname -0.0586 19 C13 -4.8387 -9.8931 6.9891 C.2 1 noname -0.0338 20 C14 -5.0294 -8.6887 -0.8846 C.3 1 noname 0.0946 21 C15 -5.4805 -11.1254 6.4885 C.3 1 noname -0.0307 22 C16 -3.5406 -7.6849 6.5954 C.3 1 noname -0.0361 23 C17 -2.4187 -9.9877 6.5986 C.3 1 noname -0.0551 24 C18 -4.2509 -7.2064 7.8944 C.3 1 noname 0.0110 25 C19 -5.1959 -9.4454 8.2150 C.2 1 noname 0.0228 26 C20 -6.1719 -7.9861 -1.6549 C.3 1 noname 0.0836 27 C21 -4.6433 -8.3189 8.7626 C.2 1 noname 0.0936 28 C22 -2.6129 -8.0547 -1.4252 C.2 1 noname 0.1399 29 C23 -6.6642 -7.0656 -3.9228 C.2 1 noname 0.1390 30 C24 -2.1618 -9.2389 -2.1595 C.3 1 noname 0.0220 31 C25 -8.0912 -6.7334 -3.7241 C.3 1 noname 0.0220 32 H1 -6.0838 -9.0935 3.0066 H 1 noname 0.0311 33 H2 -4.3083 -11.3941 3.9029 H 1 noname 0.0313 34 H3 -4.7688 -8.4597 4.5576 H 1 noname 0.0394 35 H4 -5.8186 -8.0620 1.0019 H 1 noname 0.0336 36 H5 -7.6594 -10.6403 2.4375 H 1 noname 0.0270 37 H6 -6.4810 -11.8100 1.7910 H 1 noname 0.0270 38 H7 -3.8769 -7.6148 2.2850 H 1 noname 0.0352 39 H8 -2.5664 -8.5470 1.5796 H 1 noname 0.0352 40 H9 -7.6375 -9.4266 0.4708 H 1 noname 0.0270 41 H10 -6.6406 -10.7019 -0.2381 H 1 noname 0.0270 42 H11 -6.8257 -10.1377 5.1127 H 1 noname 0.0273 43 H12 -6.5311 -11.8443 4.7361 H 1 noname 0.0273 44 H13 -2.9524 -10.6045 0.3214 H 1 noname 0.0236 45 H14 -4.3490 -11.6349 0.5990 H 1 noname 0.0236 46 H15 -3.1440 -11.4018 1.8672 H 1 noname 0.0236 47 H16 -4.8266 -9.6373 -1.3714 H 1 noname 0.0637 48 H17 -6.3115 -11.4763 7.1146 H 1 noname 0.0313 49 H18 -4.7406 -11.9350 6.4777 H 1 noname 0.0313 50 H19 -3.9109 -6.9971 5.8247 H 1 noname 0.0280 51 H20 -2.4747 -7.4301 6.6907 H 1 noname 0.0280 52 H21 -2.2793 -9.9502 7.6847 H 1 noname 0.0239 53 H22 -2.4265 -11.0330 6.2934 H 1 noname 0.0239 54 H23 -1.5377 -9.5175 6.1660 H 1 noname 0.0239 55 H24 -5.1782 -6.6800 7.6418 H 1 noname 0.0350 56 H25 -3.5974 -6.5212 8.4441 H 1 noname 0.0350 57 H26 -5.8545 -9.9294 8.7742 H 1 noname 0.0659 58 H27 -7.0015 -8.6707 -1.7354 H 1 noname 0.0600 59 H28 -6.5022 -7.0904 -1.1175 H 1 noname 0.0600 60 H29 -2.9108 -10.0194 -2.2246 H 1 noname 0.0336 61 H30 -1.8521 -8.9479 -3.1633 H 1 noname 0.0336 62 H31 -1.2487 -9.6047 -1.6898 H 1 noname 0.0336 63 H32 -8.6418 -7.6373 -3.4634 H 1 noname 0.0336 64 H33 -8.4979 -6.3129 -4.6438 H 1 noname 0.0336 65 H34 -8.1861 -6.0052 -2.9186 H 1 noname 0.0336 @BOND 1 1 17 2 2 2 20 1 3 2 28 1 4 3 26 1 5 3 29 1 6 4 27 2 7 5 28 2 8 6 29 2 9 7 8 1 10 7 11 1 11 7 14 1 12 7 18 1 13 8 9 1 14 8 12 1 15 8 32 1 16 9 10 1 17 9 16 1 18 9 33 1 19 10 13 1 20 10 17 1 21 10 34 1 22 11 15 1 23 11 20 1 24 11 35 1 25 12 15 1 26 12 36 1 27 12 37 1 28 13 19 1 29 13 22 1 30 13 23 1 31 14 17 1 32 14 38 1 33 14 39 1 34 15 40 1 35 15 41 1 36 16 21 1 37 16 42 1 38 16 43 1 39 18 44 1 40 18 45 1 41 18 46 1 42 19 21 1 43 19 25 2 44 20 26 1 45 20 47 1 46 21 48 1 47 21 49 1 48 22 24 1 49 22 50 1 50 22 51 1 51 23 52 1 52 23 53 1 53 23 54 1 54 24 27 1 55 24 55 1 56 24 56 1 57 25 27 1 58 25 57 1 59 26 58 1 60 26 59 1 61 28 30 1 62 29 31 1 63 30 60 1 64 30 61 1 65 30 62 1 66 31 63 1 67 31 64 1 68 31 65 1 @SUBSTRUCTURE 1 noname 1