@MOLECULE DB01814 86 85 1 SMALL USER_CHARGES @ATOM 1 O1 1.8656 -0.4348 -0.4426 O.2 1 noname -0.2539 2 C1 0.7806 0.1204 -0.1651 C.2 1 noname 0.1410 3 O2 -0.3789 -0.3962 -0.6248 O.3 1 noname -0.2043 4 C2 0.7672 1.3274 0.6562 C.3 1 noname 0.0337 5 C3 -1.6115 0.2345 -0.3096 C.3 1 noname 0.0766 6 C4 1.5773 2.4248 -0.0369 C.3 1 noname -0.0439 7 C5 -1.7960 0.2632 1.2090 C.3 1 noname 0.0604 8 C6 -2.7619 -0.5462 -0.9484 C.3 1 noname -0.0255 9 C7 1.5633 3.6897 0.8237 C.3 1 noname -0.0528 10 C8 -3.0633 0.9116 1.5331 C.2 1 noname 0.1361 11 C9 -2.5774 -0.5748 -2.4670 C.3 1 noname -0.0508 12 C10 2.3733 4.7871 0.1307 C.3 1 noname -0.0533 13 O3 -3.0748 1.9451 2.2362 O.2 1 noname -0.2551 14 O4 -4.2228 0.3951 1.0734 O.3 1 noname -0.2182 15 C11 -3.7277 -1.3555 -3.1059 C.3 1 noname -0.0532 16 C12 2.3593 6.0521 0.9913 C.3 1 noname -0.0533 17 C13 -3.5432 -1.3842 -4.6244 C.3 1 noname -0.0533 18 C14 3.1694 7.1495 0.2982 C.3 1 noname -0.0533 19 C15 -4.6936 -2.1649 -5.2633 C.3 1 noname -0.0533 20 C16 3.1554 8.4144 1.1589 C.3 1 noname -0.0533 21 C17 -4.5091 -2.1935 -6.7819 C.3 1 noname -0.0533 22 C18 3.9655 9.5118 0.4658 C.3 1 noname -0.0533 23 C19 -5.6594 -2.9742 -7.4207 C.3 1 noname -0.0533 24 C20 3.9515 10.7767 1.3265 C.3 1 noname -0.0533 25 C21 -5.4749 -3.0029 -8.9393 C.3 1 noname -0.0533 26 C22 4.7615 11.8741 0.6334 C.3 1 noname -0.0535 27 C23 -6.6253 -3.7836 -9.5781 C.3 1 noname -0.0533 28 C24 4.7475 13.1390 1.4940 C.3 1 noname -0.0561 29 C25 -6.4408 -3.8122 -11.0967 C.3 1 noname -0.0535 30 C26 5.5576 14.2365 0.8010 C.3 1 noname -0.0654 31 C27 -7.5912 -4.5929 -11.7356 C.3 1 noname -0.0561 32 C28 -7.4067 -4.6216 -13.2541 C.3 1 noname -0.0654 33 H1 -0.2716 1.6560 0.6892 H 1 noname 0.0372 34 H2 1.2863 1.0679 1.5788 H 1 noname 0.0372 35 H3 -1.5371 1.2413 -0.7206 H 1 noname 0.0615 36 H4 2.6104 2.0791 -0.0714 H 1 noname 0.0272 37 H5 1.0525 2.6672 -0.9610 H 1 noname 0.0272 38 H6 -1.8915 -0.7681 1.5485 H 1 noname 0.0399 39 H7 -1.0172 0.9034 1.6232 H 1 noname 0.0399 40 H8 -2.6745 -1.5757 -0.6014 H 1 noname 0.0293 41 H9 -3.6729 0.0195 -0.7528 H 1 noname 0.0293 42 H10 0.5301 4.0354 0.8582 H 1 noname 0.0267 43 H11 2.0880 3.4473 1.7479 H 1 noname 0.0267 44 H12 -2.6648 0.4547 -2.8141 H 1 noname 0.0267 45 H13 -1.6664 -1.1404 -2.6627 H 1 noname 0.0267 46 H14 3.4065 4.4414 0.0962 H 1 noname 0.0266 47 H15 1.8486 5.0295 -0.7935 H 1 noname 0.0266 48 H16 -4.7792 0.1473 1.8154 H 1 noname 0.2213 49 H17 -3.6403 -2.3851 -2.7588 H 1 noname 0.0266 50 H18 -4.6387 -0.7899 -2.9102 H 1 noname 0.0266 51 H19 1.3262 6.3978 1.0258 H 1 noname 0.0266 52 H20 2.8840 5.8097 1.9154 H 1 noname 0.0266 53 H21 -3.6307 -0.3546 -4.9715 H 1 noname 0.0266 54 H22 -2.6322 -1.9498 -4.8201 H 1 noname 0.0266 55 H23 4.2025 6.8038 0.2638 H 1 noname 0.0266 56 H24 2.6447 7.3918 -0.6259 H 1 noname 0.0266 57 H25 -4.6062 -3.1944 -4.9162 H 1 noname 0.0266 58 H26 -5.6046 -1.5993 -5.0676 H 1 noname 0.0266 59 H27 2.1222 8.7601 1.1933 H 1 noname 0.0266 60 H28 3.6801 8.1720 2.0830 H 1 noname 0.0266 61 H29 -4.5965 -1.1640 -7.1290 H 1 noname 0.0266 62 H30 -3.5981 -2.7591 -6.9775 H 1 noname 0.0266 63 H31 4.9986 9.1661 0.4313 H 1 noname 0.0266 64 H32 3.4408 9.7542 -0.4583 H 1 noname 0.0266 65 H33 -5.5720 -4.0038 -7.0736 H 1 noname 0.0266 66 H34 -6.5704 -2.4086 -7.2251 H 1 noname 0.0266 67 H35 2.9183 11.1224 1.3609 H 1 noname 0.0266 68 H36 4.4762 10.5343 2.2506 H 1 noname 0.0266 69 H37 -5.5624 -1.9733 -9.2864 H 1 noname 0.0266 70 H38 -4.5640 -3.5685 -9.1349 H 1 noname 0.0266 71 H39 5.7947 11.5284 0.5989 H 1 noname 0.0266 72 H40 4.2368 12.1165 -0.2908 H 1 noname 0.0266 73 H41 -6.5379 -4.8131 -9.2310 H 1 noname 0.0266 74 H42 -7.5363 -3.2180 -9.3825 H 1 noname 0.0266 75 H43 3.7144 13.4847 1.5285 H 1 noname 0.0264 76 H44 5.2722 12.8967 2.4182 H 1 noname 0.0264 77 H45 -6.5282 -2.7827 -11.4438 H 1 noname 0.0266 78 H46 -5.5298 -4.3779 -11.2924 H 1 noname 0.0266 79 H47 6.0264 14.8716 1.5526 H 1 noname 0.0230 80 H48 6.3278 13.7813 0.1783 H 1 noname 0.0230 81 H49 4.8957 14.8383 0.1783 H 1 noname 0.0230 82 H50 -7.5037 -5.6225 -11.3885 H 1 noname 0.0264 83 H51 -8.5022 -4.0273 -11.5399 H 1 noname 0.0264 84 H52 -7.3652 -5.6559 -13.5956 H 1 noname 0.0230 85 H53 -8.2452 -4.1147 -13.7316 H 1 noname 0.0230 86 H54 -6.4782 -4.1147 -13.5170 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 1 11 9 12 1 12 10 13 2 13 10 14 1 14 11 15 1 15 12 16 1 16 15 17 1 17 16 18 1 18 17 19 1 19 18 20 1 20 19 21 1 21 20 22 1 22 21 23 1 23 22 24 1 24 23 25 1 25 24 26 1 26 25 27 1 27 26 28 1 28 27 29 1 29 28 30 1 30 29 31 1 31 31 32 1 32 4 33 1 33 4 34 1 34 5 35 1 35 6 36 1 36 6 37 1 37 7 38 1 38 7 39 1 39 8 40 1 40 8 41 1 41 9 42 1 42 9 43 1 43 11 44 1 44 11 45 1 45 12 46 1 46 12 47 1 47 14 48 1 48 15 49 1 49 15 50 1 50 16 51 1 51 16 52 1 52 17 53 1 53 17 54 1 54 18 55 1 55 18 56 1 56 19 57 1 57 19 58 1 58 20 59 1 59 20 60 1 60 21 61 1 61 21 62 1 62 22 63 1 63 22 64 1 64 23 65 1 65 23 66 1 66 24 67 1 67 24 68 1 68 25 69 1 69 25 70 1 70 26 71 1 71 26 72 1 72 27 73 1 73 27 74 1 74 28 75 1 75 28 76 1 76 29 77 1 77 29 78 1 78 30 79 1 79 30 80 1 80 30 81 1 81 31 82 1 82 31 83 1 83 32 84 1 84 32 85 1 85 32 86 1 @SUBSTRUCTURE 1 noname 1