@MOLECULE 97294496 67 67 1 SMALL USER_CHARGES @ATOM 1 O1 -1.7817 3.8809 -0.5674 O.3 1 noname -0.3694 2 O2 9.5404 6.5394 3.2185 O.3 1 noname -0.2071 3 O3 8.1475 8.1561 2.3997 O.2 1 noname -0.2542 4 C1 -1.1703 4.4503 -1.7242 C.3 1 noname 0.0843 5 C2 -0.8717 4.9454 -0.3082 C.3 1 noname 0.0843 6 C3 -0.3483 3.3694 -2.4983 C.3 1 noname -0.0241 7 C4 0.3531 4.4864 0.5411 C.3 1 noname -0.0241 8 C5 0.4232 3.9408 -3.7029 C.3 1 noname -0.0507 9 C6 1.4212 5.5836 0.6849 C.3 1 noname -0.0507 10 C7 1.6303 3.0892 -4.1420 C.3 1 noname -0.0532 11 C8 2.8080 5.0272 1.0405 C.3 1 noname -0.0532 12 C9 2.3972 3.6813 -5.3073 C.3 1 noname -0.0533 13 C10 3.8792 6.0804 1.1618 C.3 1 noname -0.0533 14 C11 3.4346 2.6203 -5.6324 C.3 1 noname -0.0533 15 C12 5.0579 5.2485 1.6292 C.3 1 noname -0.0528 16 C13 4.1118 3.1524 -6.8804 C.3 1 noname -0.0535 17 C14 6.0510 6.3648 1.8614 C.3 1 noname -0.0439 18 C15 5.1849 2.1608 -7.2987 C.3 1 noname -0.0561 19 C16 7.4317 5.8689 2.2766 C.3 1 noname 0.0337 20 C17 5.8571 2.7079 -8.5544 C.3 1 noname -0.0654 21 C18 8.3785 6.9463 2.6273 C.2 1 noname 0.1399 22 C19 10.4737 7.4419 3.8038 C.3 1 noname 0.0564 23 C20 11.7717 6.7799 4.2473 C.3 1 noname -0.0292 24 C21 12.5122 7.8110 5.0966 C.3 1 noname -0.0539 25 C22 13.8681 7.2200 5.4727 C.3 1 noname -0.0653 26 H1 -1.9223 5.0260 -2.2781 H 1 noname 0.0630 27 H2 -1.4544 5.8107 0.0412 H 1 noname 0.0630 28 H3 -0.9755 2.5391 -2.8438 H 1 noname 0.0294 29 H4 0.3856 2.9326 -1.8560 H 1 noname 0.0294 30 H5 0.0539 4.1561 1.5412 H 1 noname 0.0294 31 H6 0.8406 3.6482 0.0838 H 1 noname 0.0294 32 H7 -0.2582 4.0663 -4.5444 H 1 noname 0.0267 33 H8 0.8215 4.9220 -3.4448 H 1 noname 0.0267 34 H9 1.1092 6.2965 1.4481 H 1 noname 0.0267 35 H10 1.5326 6.1181 -0.2584 H 1 noname 0.0267 36 H11 1.2920 2.0861 -4.4018 H 1 noname 0.0266 37 H12 2.3178 2.9672 -3.3050 H 1 noname 0.0266 38 H13 2.7457 4.4635 1.9713 H 1 noname 0.0266 39 H14 3.1211 4.3150 0.2770 H 1 noname 0.0266 40 H15 1.7266 3.8064 -6.1575 H 1 noname 0.0266 41 H16 2.8361 4.6530 -5.0808 H 1 noname 0.0266 42 H17 3.6038 6.7906 1.9414 H 1 noname 0.0266 43 H18 4.0655 6.6271 0.2374 H 1 noname 0.0266 44 H19 2.9331 1.6806 -5.8638 H 1 noname 0.0266 45 H20 4.1475 2.4570 -4.8242 H 1 noname 0.0266 46 H21 4.8142 4.7753 2.5804 H 1 noname 0.0267 47 H22 5.4090 4.5139 0.9045 H 1 noname 0.0267 48 H23 3.3766 3.2505 -7.6791 H 1 noname 0.0266 49 H24 4.5886 4.1158 -6.6995 H 1 noname 0.0266 50 H25 5.6643 7.0426 2.6224 H 1 noname 0.0272 51 H26 6.1900 6.9308 0.9403 H 1 noname 0.0272 52 H27 4.7234 1.1992 -7.5232 H 1 noname 0.0264 53 H28 5.9221 2.0501 -6.5035 H 1 noname 0.0264 54 H29 7.3335 5.1833 3.1183 H 1 noname 0.0372 55 H30 7.8685 5.2298 1.5092 H 1 noname 0.0372 56 H31 6.6345 2.0170 -8.8808 H 1 noname 0.0230 57 H32 5.1148 2.8192 -9.3448 H 1 noname 0.0230 58 H33 6.3023 3.6783 -8.3348 H 1 noname 0.0230 59 H34 10.0112 7.9414 4.6551 H 1 noname 0.0573 60 H35 10.6926 8.2491 3.1048 H 1 noname 0.0573 61 H36 11.5439 5.9045 4.8554 H 1 noname 0.0290 62 H37 12.3687 6.4340 3.4034 H 1 noname 0.0290 63 H38 11.9405 8.0138 6.0021 H 1 noname 0.0264 64 H39 12.6853 8.7178 4.5171 H 1 noname 0.0264 65 H40 14.4205 7.9361 6.0810 H 1 noname 0.0230 66 H41 13.7192 6.3006 6.0390 H 1 noname 0.0230 67 H42 14.4330 7.0010 4.5665 H 1 noname 0.0230 @BOND 1 1 4 1 2 1 5 1 3 2 21 1 4 2 22 1 5 3 21 2 6 4 5 1 7 4 6 1 8 4 26 1 9 5 7 1 10 5 27 1 11 6 8 1 12 6 28 1 13 6 29 1 14 7 9 1 15 7 30 1 16 7 31 1 17 8 10 1 18 8 32 1 19 8 33 1 20 9 11 1 21 9 34 1 22 9 35 1 23 10 12 1 24 10 36 1 25 10 37 1 26 11 13 1 27 11 38 1 28 11 39 1 29 12 14 1 30 12 40 1 31 12 41 1 32 13 15 1 33 13 42 1 34 13 43 1 35 14 16 1 36 14 44 1 37 14 45 1 38 15 17 1 39 15 46 1 40 15 47 1 41 16 18 1 42 16 48 1 43 16 49 1 44 17 19 1 45 17 50 1 46 17 51 1 47 18 20 1 48 18 52 1 49 18 53 1 50 19 21 1 51 19 54 1 52 19 55 1 53 20 56 1 54 20 57 1 55 20 58 1 56 22 23 1 57 22 59 1 58 22 60 1 59 23 24 1 60 23 61 1 61 23 62 1 62 24 25 1 63 24 63 1 64 24 64 1 65 25 65 1 66 25 66 1 67 25 67 1 @SUBSTRUCTURE 1 noname 1