@MOLECULE 91820080 62 67 1 SMALL USER_CHARGES @ATOM 1 O1 1.0330 -0.5893 -5.3930 O.3 1 noname -0.2056 2 O2 -2.6232 -1.7202 -1.9282 O.2 1 noname -0.2949 3 O3 5.3114 -1.2338 -0.0467 O.3 1 noname -0.2052 4 O4 -0.8296 0.1859 -6.4832 O.2 1 noname -0.2528 5 O5 5.5805 -1.9072 2.0817 O.2 1 noname -0.2609 6 C1 0.5817 0.6619 -1.7586 C.3 1 noname -0.0155 7 C2 0.4378 -0.0884 -3.1696 C.3 1 noname 0.0248 8 C3 -0.3573 -1.3714 -2.6654 C.3 1 noname 0.0362 9 C4 0.8749 -0.4668 -0.6820 C.3 1 noname -0.0248 10 C5 -2.0007 0.5814 -2.2213 C.3 1 noname 0.0281 11 C6 -0.8465 1.3106 -1.4306 C.3 1 noname -0.0342 12 C7 -0.3868 0.7937 -4.1873 C.3 1 noname 0.0554 13 C8 0.4904 -1.7759 -1.4240 C.3 1 noname -0.0360 14 C9 2.2524 -0.4200 0.1253 C.3 1 noname -0.0051 15 C10 1.6159 1.8191 -1.7750 C.3 1 noname -0.0462 16 C11 -1.8688 1.0105 -3.7253 C.3 1 noname -0.0280 17 C12 -1.7366 -0.9007 -2.2478 C.2 1 noname 0.1416 18 C13 1.6434 -0.4155 -4.1208 C.3 1 noname 0.0643 19 C14 3.3959 0.0325 -0.9212 C.3 1 noname -0.0028 20 C15 3.0747 1.3564 -1.7288 C.3 1 noname -0.0463 21 C16 -0.4618 -2.6453 -3.5800 C.3 1 noname -0.0520 22 C17 -0.1199 0.1108 -5.4603 C.2 1 noname 0.1421 23 C18 -3.3735 0.9706 -1.6073 C.3 1 noname -0.0526 24 C19 1.9579 0.5390 1.3531 C.3 1 noname -0.0555 25 C20 4.8981 0.0855 -0.4070 C.3 1 noname 0.0764 26 C21 2.4685 -1.7833 0.7172 C.2 1 noname -0.0258 27 C22 6.0239 0.3967 -1.4188 C.3 1 noname -0.0351 28 C23 5.1276 1.1213 0.7449 C.3 1 noname -0.0351 29 C24 3.5931 -2.3901 1.1505 C.2 1 noname 0.0511 30 C25 4.8468 -1.8695 1.0660 C.2 1 noname 0.0944 31 H1 0.0802 -0.4603 0.0723 H 1 noname 0.0318 32 H2 -0.8742 2.3740 -1.7129 H 1 noname 0.0282 33 H3 -1.0481 1.3288 -0.3491 H 1 noname 0.0282 34 H4 0.0839 1.7836 -4.2838 H 1 noname 0.0416 35 H5 -0.0781 -2.4867 -0.7959 H 1 noname 0.0280 36 H6 1.4008 -2.2934 -1.7407 H 1 noname 0.0280 37 H7 1.4822 2.4676 -2.6405 H 1 noname 0.0272 38 H8 1.4199 2.4705 -0.9232 H 1 noname 0.0272 39 H9 -2.1103 2.0768 -3.8268 H 1 noname 0.0285 40 H10 -2.5619 0.4511 -4.3634 H 1 noname 0.0285 41 H11 2.3061 0.4329 -4.2748 H 1 noname 0.0579 42 H12 2.2145 -1.2956 -3.8338 H 1 noname 0.0579 43 H13 3.3753 -0.7734 -1.6769 H 1 noname 0.0341 44 H14 3.5872 2.2260 -1.3254 H 1 noname 0.0271 45 H15 3.4837 1.2653 -2.7437 H 1 noname 0.0271 46 H16 -1.0117 -3.4317 -3.0544 H 1 noname 0.0241 47 H17 -0.9751 -2.4307 -4.5174 H 1 noname 0.0241 48 H18 0.5276 -3.0528 -3.8037 H 1 noname 0.0241 49 H19 -4.1817 0.4862 -2.1539 H 1 noname 0.0240 50 H20 -3.5100 2.0544 -1.6515 H 1 noname 0.0240 51 H21 -3.4134 0.6566 -0.5606 H 1 noname 0.0240 52 H22 2.7324 0.5756 2.0936 H 1 noname 0.0239 53 H23 1.0589 0.2441 1.8937 H 1 noname 0.0239 54 H24 1.7572 1.5515 1.0514 H 1 noname 0.0239 55 H25 1.6696 -2.3337 0.9132 H 1 noname 0.0584 56 H26 4.4447 1.9774 0.6570 H 1 noname 0.0260 57 H27 4.9357 0.6750 1.7258 H 1 noname 0.0260 58 H28 6.1673 1.4482 0.7327 H 1 noname 0.0260 59 H29 5.8822 1.3989 -1.8231 H 1 noname 0.0260 60 H30 6.9896 0.3407 -0.9164 H 1 noname 0.0260 61 H31 5.9940 -0.3302 -2.2306 H 1 noname 0.0260 62 H32 3.5214 -3.2871 1.6140 H 1 noname 0.0683 @BOND 1 1 18 1 2 1 22 1 3 2 17 2 4 3 25 1 5 3 30 1 6 4 22 2 7 5 30 2 8 6 7 1 9 6 9 1 10 6 11 1 11 6 15 1 12 7 8 1 13 7 12 1 14 7 18 1 15 8 13 1 16 8 17 1 17 8 21 1 18 9 13 1 19 9 14 1 20 9 31 1 21 10 11 1 22 10 16 1 23 10 17 1 24 10 23 1 25 11 32 1 26 11 33 1 27 12 16 1 28 12 22 1 29 12 34 1 30 13 35 1 31 13 36 1 32 14 19 1 33 14 24 1 34 14 26 1 35 15 20 1 36 15 37 1 37 15 38 1 38 16 39 1 39 16 40 1 40 18 41 1 41 18 42 1 42 19 20 1 43 19 25 1 44 19 43 1 45 20 44 1 46 20 45 1 47 21 46 1 48 21 47 1 49 21 48 1 50 23 49 1 51 23 50 1 52 23 51 1 53 24 52 1 54 24 53 1 55 24 54 1 56 25 27 1 57 25 28 1 58 26 29 2 59 26 55 1 60 27 59 1 61 27 60 1 62 27 61 1 63 28 56 1 64 28 57 1 65 28 58 1 66 29 30 1 67 29 62 1 @SUBSTRUCTURE 1 noname 1