@MOLECULE DB04796 69 71 1 SMALL USER_CHARGES @ATOM 1 O1 -3.1052 10.7437 -0.1209 O.3 1 noname -0.3781 2 C1 -2.2529 10.7564 -1.2566 C.3 1 noname 0.1196 3 C2 -2.6153 9.7566 -2.1075 C.1 1 noname -0.0796 4 C3 -2.3754 12.1037 -1.9712 C.3 1 noname -0.0248 5 C4 -0.8048 10.5460 -0.8097 C.3 1 noname -0.0248 6 C5 -2.9330 8.8801 -2.8534 C.1 1 noname -0.0891 7 C6 -3.2954 7.8803 -3.7043 C.3 1 noname 0.0119 8 C7 -4.7873 7.5846 -3.5377 C.3 1 noname -0.0299 9 C8 -5.2019 6.4410 -4.5110 C.3 1 noname -0.0319 10 C9 -5.0638 7.1527 -2.0962 C.3 1 noname -0.0613 11 C10 -6.6874 5.9264 -4.5566 C.3 1 noname -0.0228 12 C11 -4.8725 6.9654 -5.9257 C.3 1 noname -0.0490 13 C12 -7.2996 6.8592 -5.6591 C.3 1 noname -0.0143 14 C13 -6.6992 4.3932 -4.9511 C.3 1 noname -0.0467 15 C14 -7.4961 5.9947 -3.2196 C.3 1 noname -0.0588 16 C15 -6.1883 7.3867 -6.5943 C.3 1 noname -0.0458 17 C16 -8.3810 6.2287 -6.3898 C.2 1 noname -0.0652 18 C17 -8.0050 3.9206 -5.6725 C.3 1 noname -0.0490 19 C18 -9.4747 6.9596 -6.4529 C.2 1 noname -0.0640 20 C19 -8.2608 4.8620 -6.8756 C.3 1 noname -0.0314 21 C20 -10.6221 6.6726 -7.0566 C.2 1 noname -0.0637 22 C21 -11.6783 7.4869 -7.0219 C.2 1 noname -0.0643 23 C22 -12.7563 7.0298 -7.8828 C.3 1 noname -0.0053 24 C23 -11.7506 8.7739 -6.2503 C.3 1 noname -0.0053 25 C24 -13.4286 8.1686 -8.7017 C.3 1 noname 0.0603 26 C25 -13.0181 9.6478 -6.5305 C.3 1 noname 0.0603 27 O2 -12.7589 8.3164 -9.9451 O.3 1 noname -0.3926 28 C26 -13.5275 9.5505 -7.9994 C.3 1 noname -0.0002 29 O3 -14.0595 9.2698 -5.6423 O.3 1 noname -0.3926 30 H1 -3.2925 9.8358 0.1285 H 1 noname 0.2121 31 H2 -2.4480 12.9017 -1.2322 H 1 noname 0.0270 32 H3 -1.4964 12.2653 -2.5952 H 1 noname 0.0270 33 H4 -3.2691 12.1041 -2.5952 H 1 noname 0.0270 34 H5 -0.7579 10.5391 0.2792 H 1 noname 0.0270 35 H6 -0.4404 9.5937 -1.1951 H 1 noname 0.0270 36 H7 -0.1844 11.3551 -1.1951 H 1 noname 0.0270 37 H8 -3.1289 8.2901 -4.7005 H 1 noname 0.0405 38 H9 -2.7271 7.0123 -3.3701 H 1 noname 0.0405 39 H10 -5.3544 8.4906 -3.7514 H 1 noname 0.0312 40 H11 -4.6464 5.5770 -4.1460 H 1 noname 0.0311 41 H12 -5.0749 6.0643 -2.0388 H 1 noname 0.0234 42 H13 -4.2828 7.5431 -1.4438 H 1 noname 0.0234 43 H14 -6.0309 7.5431 -1.7791 H 1 noname 0.0234 44 H15 -4.2742 7.8683 -5.8034 H 1 noname 0.0270 45 H16 -4.4797 6.1247 -6.4976 H 1 noname 0.0270 46 H17 -7.8210 7.7000 -5.2016 H 1 noname 0.0354 47 H18 -5.9007 4.2661 -5.6821 H 1 noname 0.0272 48 H19 -6.6703 3.8421 -4.0112 H 1 noname 0.0272 49 H20 -7.7072 4.9839 -2.8706 H 1 noname 0.0236 50 H21 -6.9108 6.5239 -2.4676 H 1 noname 0.0236 51 H22 -8.4339 6.5239 -3.3888 H 1 noname 0.0236 52 H23 -6.2307 8.4758 -6.5817 H 1 noname 0.0273 53 H24 -6.2647 6.8492 -7.5395 H 1 noname 0.0273 54 H25 -7.8069 2.9301 -6.0822 H 1 noname 0.0270 55 H26 -8.8298 4.0668 -4.9751 H 1 noname 0.0270 56 H27 -9.4239 7.9212 -5.9422 H 1 noname 0.0622 57 H28 -9.2337 4.6103 -7.2977 H 1 noname 0.0312 58 H29 -7.3726 4.8483 -7.5072 H 1 noname 0.0312 59 H30 -10.7001 5.7320 -7.6018 H 1 noname 0.0622 60 H31 -12.2726 6.3631 -8.5967 H 1 noname 0.0339 61 H32 -13.5083 6.6404 -7.1966 H 1 noname 0.0339 62 H33 -11.8138 8.4678 -5.2061 H 1 noname 0.0339 63 H34 -10.8953 9.3537 -6.5975 H 1 noname 0.0339 64 H35 -14.4455 7.8488 -8.9290 H 1 noname 0.0604 65 H36 -12.7991 10.6901 -6.2985 H 1 noname 0.0604 66 H37 -12.5632 7.4496 -10.3082 H 1 noname 0.2104 67 H38 -12.8705 10.2053 -8.5718 H 1 noname 0.0319 68 H39 -14.5952 9.7629 -7.9443 H 1 noname 0.0319 69 H40 -13.7620 9.3777 -4.7360 H 1 noname 0.2104 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 3 6 6 7 1 7 7 8 1 8 8 9 1 9 8 10 1 10 9 11 1 11 9 12 1 12 11 13 1 13 11 14 1 14 11 15 1 15 12 16 1 16 13 17 1 17 13 16 1 18 14 18 1 19 17 19 2 20 17 20 1 21 18 20 1 22 19 21 1 23 21 22 2 24 22 23 1 25 22 24 1 26 23 25 1 27 24 26 1 28 25 27 1 29 25 28 1 30 26 29 1 31 26 28 1 32 1 30 1 33 4 31 1 34 4 32 1 35 4 33 1 36 5 34 1 37 5 35 1 38 5 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 9 40 1 43 10 41 1 44 10 42 1 45 10 43 1 46 12 44 1 47 12 45 1 48 13 46 1 49 14 47 1 50 14 48 1 51 15 49 1 52 15 50 1 53 15 51 1 54 16 52 1 55 16 53 1 56 18 54 1 57 18 55 1 58 19 56 1 59 20 57 1 60 20 58 1 61 21 59 1 62 23 60 1 63 23 61 1 64 24 62 1 65 24 63 1 66 25 64 1 67 26 65 1 68 27 66 1 69 28 67 1 70 28 68 1 71 29 69 1 @SUBSTRUCTURE 1 noname 1