@MOLECULE 102060448 69 74 1 SMALL USER_CHARGES @ATOM 1 O1 1.0300 -1.1950 -0.5904 O.3 1 noname -0.3141 2 O2 -0.4389 -0.5226 -2.2233 O.3 1 noname -0.3180 3 O3 3.0425 0.1678 3.2452 O.3 1 noname -0.2659 4 O4 -1.2132 -0.1224 2.1252 O.3 1 noname -0.3897 5 O5 0.7356 2.2499 -2.3129 O.3 1 noname -0.3920 6 O6 1.3129 -2.0832 -2.7450 O.3 1 noname -0.3306 7 O7 2.5954 5.0340 3.2461 O.3 1 noname -0.2671 8 O8 5.8505 4.6145 5.9779 O.3 1 noname -0.2020 9 O9 4.7586 6.2196 4.7693 O.2 1 noname -0.2549 10 C1 0.8500 1.2132 0.0493 C.3 1 noname 0.0343 11 C2 0.1493 -0.2447 0.0509 C.3 1 noname 0.1366 12 C3 1.9419 1.3364 1.2347 C.3 1 noname 0.0033 13 C4 -1.0636 -0.5118 -0.9279 C.3 1 noname 0.1009 14 C5 2.3351 -0.0033 1.9981 C.3 1 noname 0.0786 15 C6 -0.1181 -0.7943 1.5066 C.3 1 noname 0.0895 16 C7 1.5299 1.5027 -1.3831 C.3 1 noname 0.0705 17 C8 1.0986 -0.8468 2.4406 C.3 1 noname 0.0059 18 C9 0.9362 -0.9055 -1.9909 C.3 1 noname 0.2864 19 C10 1.9525 0.2469 -2.1772 C.3 1 noname 0.0562 20 C11 -0.2328 2.3573 0.2591 C.3 1 noname -0.0538 21 C12 1.6503 2.4364 2.3180 C.3 1 noname 0.0339 22 C13 -1.7420 -1.9006 -0.6870 C.3 1 noname -0.0329 23 C14 -2.2745 0.4718 -0.9212 C.3 1 noname -0.0329 24 C15 3.3575 -0.8472 1.1836 C.3 1 noname -0.0349 25 C16 2.7428 2.5901 3.2780 C.2 1 noname 0.0163 26 C17 3.3716 1.4039 3.7596 C.2 1 noname 0.0201 27 C18 3.1666 3.8716 3.7090 C.2 1 noname 0.0439 28 C19 4.3747 1.4913 4.7672 C.2 1 noname -0.0129 29 C20 1.2481 -1.9647 -4.1812 C.3 1 noname 0.0414 30 C21 4.2456 3.9246 4.6009 C.2 1 noname 0.0172 31 C22 4.8146 2.7765 5.1571 C.2 1 noname 0.0118 32 C23 4.9624 0.2570 5.3505 C.3 1 noname 0.0120 33 C24 5.8672 3.1929 6.1069 C.3 1 noname 0.0831 34 C25 4.9215 5.0247 5.0943 C.2 1 noname 0.0991 35 C26 1.4857 5.4305 4.0649 C.3 1 noname 0.0423 36 H1 2.8725 1.7131 0.7946 H 1 noname 0.0343 37 H2 -0.4120 -1.8418 1.4756 H 1 noname 0.0633 38 H3 2.4306 2.1087 -1.2789 H 1 noname 0.0610 39 H4 0.7523 -0.5353 3.4297 H 1 noname 0.0324 40 H5 1.3655 -1.9052 2.5717 H 1 noname 0.0324 41 H6 2.0345 0.5143 -3.2307 H 1 noname 0.0376 42 H7 2.9366 -0.1018 -1.8624 H 1 noname 0.0376 43 H8 0.1957 3.3469 0.3229 H 1 noname 0.0238 44 H9 -0.8005 2.5824 -0.6017 H 1 noname 0.0238 45 H10 -0.8937 2.1497 1.1041 H 1 noname 0.0238 46 H11 0.7303 2.2174 2.8704 H 1 noname 0.0322 47 H12 1.5245 3.4035 1.8300 H 1 noname 0.0322 48 H13 -2.2657 -1.8821 0.2728 H 1 noname 0.0261 49 H14 -2.4843 -2.1232 -1.4457 H 1 noname 0.0261 50 H15 -0.9917 -2.6996 -0.6758 H 1 noname 0.0261 51 H16 -2.6286 0.6090 0.1127 H 1 noname 0.0261 52 H17 -3.0782 0.1357 -1.5746 H 1 noname 0.0261 53 H18 -2.0526 1.3913 -1.4192 H 1 noname 0.0261 54 H19 2.9492 -1.0579 0.1952 H 1 noname 0.0260 55 H20 3.5512 -1.7850 1.7043 H 1 noname 0.0260 56 H21 4.2886 -0.2897 1.0808 H 1 noname 0.0260 57 H22 -1.3531 -0.4854 3.0247 H 1 noname 0.2105 58 H23 -0.0947 1.7633 -2.4981 H 1 noname 0.2104 59 H24 1.5519 -2.9068 -4.6376 H 1 noname 0.0531 60 H25 0.2269 -1.7287 -4.4806 H 1 noname 0.0531 61 H26 1.9164 -1.1691 -4.5106 H 1 noname 0.0531 62 H27 4.1752 -0.3344 5.8180 H 1 noname 0.0280 63 H28 5.4363 -0.3275 4.5619 H 1 noname 0.0280 64 H29 5.7067 0.5278 6.0993 H 1 noname 0.0280 65 H30 5.5730 2.9165 7.1193 H 1 noname 0.0625 66 H31 6.8314 2.7189 5.9232 H 1 noname 0.0625 67 H32 1.0560 6.3523 3.6729 H 1 noname 0.0535 68 H33 0.7297 4.6453 4.0572 H 1 noname 0.0535 69 H34 1.8283 5.5950 5.0864 H 1 noname 0.0535 @BOND 1 11 1 1 2 1 18 1 3 2 13 1 4 2 18 1 5 3 14 1 6 3 26 1 7 15 4 1 8 4 57 1 9 16 5 1 10 5 58 1 11 18 6 1 12 6 29 1 13 7 27 1 14 7 35 1 15 8 33 1 16 8 34 1 17 9 34 2 18 10 11 1 19 10 12 1 20 10 16 1 21 10 20 1 22 11 13 1 23 11 15 1 24 12 14 1 25 12 21 1 26 12 36 1 27 13 22 1 28 13 23 1 29 14 17 1 30 14 24 1 31 15 17 1 32 15 37 1 33 16 19 1 34 16 38 1 35 17 39 1 36 17 40 1 37 18 19 1 38 19 41 1 39 19 42 1 40 20 43 1 41 20 44 1 42 20 45 1 43 21 25 1 44 21 46 1 45 21 47 1 46 22 48 1 47 22 49 1 48 22 50 1 49 23 51 1 50 23 52 1 51 23 53 1 52 24 54 1 53 24 55 1 54 24 56 1 55 25 26 2 56 25 27 1 57 26 28 1 58 27 30 2 59 28 31 2 60 28 32 1 61 29 59 1 62 29 60 1 63 29 61 1 64 30 31 1 65 30 34 1 66 31 33 1 67 32 62 1 68 32 63 1 69 32 64 1 70 33 65 1 71 33 66 1 72 35 67 1 73 35 68 1 74 35 69 1 @SUBSTRUCTURE 1 noname 1