@MOLECULE DB03001 96 99 1 SMALL USER_CHARGES @ATOM 1 O1 -6.8275 0.7748 -12.5470 O.2 1 noname -0.2530 2 C1 -7.5085 1.8123 -12.6961 C.2 1 noname 0.1163 3 O2 -8.3447 2.4678 -11.7509 O.3 1 noname -0.1539 4 C2 -7.6384 2.6265 -13.8496 C.2 1 noname 0.0588 5 C3 -8.3788 3.7221 -12.1943 C.2 1 noname 0.0043 6 C4 -8.1218 3.8202 -13.4986 C.2 1 noname 0.0303 7 C5 -7.4134 2.1075 -15.0612 C.2 1 noname -0.0083 8 C6 -8.6814 4.7567 -11.4048 C.2 1 noname -0.0113 9 C7 -7.6950 2.6531 -16.2468 C.2 1 noname -0.0417 10 C8 -8.9754 4.5779 -10.1155 C.2 1 noname -0.0399 11 C9 -7.5648 1.8887 -17.4697 C.3 1 noname 0.1214 12 C10 -9.2338 5.5924 -9.2921 C.2 1 noname -0.0551 13 C11 -9.0146 3.2455 -9.5978 C.3 1 noname -0.0397 14 O3 -8.5611 0.8528 -17.4701 O.3 1 noname -0.3576 15 C12 -6.1435 1.4390 -17.9324 C.3 1 noname 0.0027 16 C13 -8.7163 1.8501 -18.4927 C.3 1 noname 0.1023 17 C14 -9.5425 5.3339 -8.0295 C.2 1 noname -0.0605 18 C15 -6.1232 0.5481 -19.2080 C.3 1 noname -0.0185 19 C16 -5.2666 2.6724 -18.1578 C.3 1 noname -0.0566 20 C17 -5.4494 0.6988 -16.7873 C.3 1 noname -0.0566 21 C18 -8.5577 1.1210 -19.8519 C.3 1 noname 0.0053 22 C19 -10.0411 2.6029 -18.2847 C.3 1 noname -0.0324 23 C20 -9.7842 6.3538 -7.2134 C.2 1 noname -0.0619 24 C21 -7.0865 1.0222 -20.3299 C.3 1 noname 0.0576 25 C22 -10.1062 6.1014 -5.9637 C.2 1 noname -0.0618 26 O4 -6.6744 2.2828 -20.8452 O.3 1 noname -0.3928 27 C23 -10.3171 7.1342 -5.1667 C.2 1 noname -0.0601 28 C24 -10.6657 6.8177 -3.9454 C.2 1 noname -0.0540 29 C25 -10.8411 7.7730 -3.0520 C.2 1 noname -0.0452 30 C26 -11.2732 7.3862 -1.8576 C.2 1 noname -0.0489 31 C27 -10.5807 9.1465 -3.3531 C.3 1 noname -0.0392 32 C28 -11.4588 8.3309 -1.0452 C.1 1 noname -0.0516 33 C29 -11.6577 9.3085 -0.2858 C.2 1 noname -0.0305 34 C30 -12.9537 9.9884 -0.4277 C.3 1 noname 0.0933 35 C31 -10.5675 9.7210 0.6051 C.3 1 noname -0.0015 36 O5 -13.2966 10.0715 -1.8031 O.3 1 noname -0.3849 37 C32 -13.0326 11.3878 0.2059 C.3 1 noname 0.0073 38 C33 -13.9892 9.0551 0.2030 C.3 1 noname -0.0314 39 C34 -11.0258 10.5770 1.7964 C.3 1 noname -0.0163 40 C35 -9.5145 10.4871 -0.1981 C.3 1 noname -0.0553 41 C36 -9.7867 8.4913 1.0731 C.3 1 noname -0.0553 42 C37 -12.1724 11.5773 1.4843 C.3 1 noname 0.0712 43 O6 -13.0237 11.6894 2.6153 O.3 1 noname -0.2055 44 C38 -12.9955 12.8061 3.3734 C.2 1 noname 0.1393 45 O7 -13.7448 12.9048 4.3690 O.2 1 noname -0.2551 46 C39 -12.0897 13.8986 3.0303 C.3 1 noname 0.0220 47 H1 -8.2739 4.6886 -14.1395 H 1 noname 0.0658 48 H2 -6.9452 1.1235 -15.0853 H 1 noname 0.0628 49 H3 -8.6885 5.7645 -11.8200 H 1 noname 0.0653 50 H4 -8.0217 3.6925 -16.2172 H 1 noname 0.0607 51 H5 -9.1932 6.6221 -9.6474 H 1 noname 0.0625 52 H6 -9.0136 3.2788 -8.5083 H 1 noname 0.0279 53 H7 -9.9196 2.7471 -9.9453 H 1 noname 0.0279 54 H8 -8.1404 2.6949 -9.9453 H 1 noname 0.0279 55 H9 -9.5964 4.3061 -7.6705 H 1 noname 0.0622 56 H10 -5.1190 0.6437 -19.6208 H 1 noname 0.0299 57 H11 -6.4928 -0.4281 -18.8941 H 1 noname 0.0299 58 H12 -4.9707 3.0886 -17.1948 H 1 noname 0.0237 59 H13 -4.3769 2.3879 -18.7195 H 1 noname 0.0237 60 H14 -5.8276 3.4193 -18.7195 H 1 noname 0.0237 61 H15 -5.5423 -0.3763 -16.9406 H 1 noname 0.0237 62 H16 -4.3947 0.9727 -16.7641 H 1 noname 0.0237 63 H17 -5.9168 0.9727 -15.8415 H 1 noname 0.0237 64 H18 -8.8864 0.0958 -19.6816 H 1 noname 0.0323 65 H19 -9.0698 1.7426 -20.5864 H 1 noname 0.0323 66 H20 -10.2332 2.7120 -17.2173 H 1 noname 0.0261 67 H21 -9.9748 3.5888 -18.7446 H 1 noname 0.0261 68 H22 -10.8542 2.0413 -18.7446 H 1 noname 0.0261 69 H23 -9.7191 7.3836 -7.5645 H 1 noname 0.0622 70 H24 -7.0119 0.3346 -21.1724 H 1 noname 0.0601 71 H25 -10.1948 5.0767 -5.6026 H 1 noname 0.0622 72 H26 -6.4799 2.8779 -20.1174 H 1 noname 0.2104 73 H27 -10.2114 8.1691 -5.4922 H 1 noname 0.0622 74 H28 -10.8081 5.7712 -3.6757 H 1 noname 0.0625 75 H29 -11.4642 6.3547 -1.5617 H 1 noname 0.0715 76 H30 -10.4742 9.7081 -2.4250 H 1 noname 0.0280 77 H31 -9.6603 9.2234 -3.9319 H 1 noname 0.0280 78 H32 -11.4091 9.5550 -3.9319 H 1 noname 0.0280 79 H33 -13.3867 9.1867 -2.1645 H 1 noname 0.2113 80 H34 -12.6130 12.0662 -0.5369 H 1 noname 0.0326 81 H35 -14.0683 11.5030 0.5258 H 1 noname 0.0326 82 H36 -13.9204 9.1171 1.2891 H 1 noname 0.0263 83 H37 -14.9882 9.3528 -0.1154 H 1 noname 0.0263 84 H38 -13.7966 8.0306 -0.1154 H 1 noname 0.0263 85 H39 -11.4365 9.8711 2.5184 H 1 noname 0.0302 86 H40 -10.1632 11.1882 2.0618 H 1 noname 0.0302 87 H41 -8.8282 10.9864 0.4857 H 1 noname 0.0239 88 H42 -8.9591 9.7906 -0.8262 H 1 noname 0.0239 89 H43 -10.0062 11.2300 -0.8262 H 1 noname 0.0239 90 H44 -9.7697 8.4646 2.1626 H 1 noname 0.0239 91 H45 -10.2683 7.5896 0.6950 H 1 noname 0.0239 92 H46 -8.7657 8.5437 0.6950 H 1 noname 0.0239 93 H47 -11.6709 12.5339 1.3382 H 1 noname 0.0611 94 H48 -11.7102 14.3563 3.9438 H 1 noname 0.0336 95 H49 -11.2562 13.5095 2.4455 H 1 noname 0.0336 96 H50 -12.6265 14.6455 2.4455 H 1 noname 0.0336 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 5 6 1 9 7 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 10 13 1 14 11 14 1 15 11 15 1 16 11 16 1 17 12 17 1 18 16 14 1 19 15 18 1 20 15 19 1 21 15 20 1 22 16 21 1 23 16 22 1 24 17 23 2 25 18 24 1 26 21 24 1 27 23 25 1 28 24 26 1 29 25 27 2 30 27 28 1 31 28 29 2 32 29 30 1 33 29 31 1 34 30 32 2 35 32 33 2 36 33 34 1 37 33 35 1 38 34 36 1 39 34 37 1 40 34 38 1 41 35 39 1 42 35 40 1 43 35 41 1 44 37 42 1 45 39 42 1 46 42 43 1 47 43 44 1 48 44 45 2 49 44 46 1 50 6 47 1 51 7 48 1 52 8 49 1 53 9 50 1 54 12 51 1 55 13 52 1 56 13 53 1 57 13 54 1 58 17 55 1 59 18 56 1 60 18 57 1 61 19 58 1 62 19 59 1 63 19 60 1 64 20 61 1 65 20 62 1 66 20 63 1 67 21 64 1 68 21 65 1 69 22 66 1 70 22 67 1 71 22 68 1 72 23 69 1 73 24 70 1 74 25 71 1 75 26 72 1 76 27 73 1 77 28 74 1 78 30 75 1 79 31 76 1 80 31 77 1 81 31 78 1 82 36 79 1 83 37 80 1 84 37 81 1 85 38 82 1 86 38 83 1 87 38 84 1 88 39 85 1 89 39 86 1 90 40 87 1 91 40 88 1 92 40 89 1 93 41 90 1 94 41 91 1 95 41 92 1 96 42 93 1 97 46 94 1 98 46 95 1 99 46 96 1 @SUBSTRUCTURE 1 noname 1