@MOLECULE DB04785 87 91 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8952 6.4464 7.7929 O.2 1 noname -0.2841 2 C1 -1.2299 5.4015 7.9607 C.2 1 noname 0.0657 3 N1 -0.0344 5.1062 8.7769 N.3 1 noname -0.0344 4 C2 -1.3642 4.0793 7.4281 C.2 1 noname 0.1121 5 C3 0.1282 5.4175 10.2116 C.3 1 noname 0.1183 6 C4 0.8974 4.2963 7.9626 C.3 1 noname 0.0935 7 C5 -0.0794 3.6616 6.9406 C.2 1 noname 0.1519 8 C6 -2.4237 3.2625 7.5238 C.2 1 noname 0.0141 9 O2 0.9089 6.6588 10.2959 O.3 1 noname -0.3569 10 C7 -1.2598 5.3506 10.9535 C.3 1 noname -0.0099 11 C8 1.6867 3.1929 8.6939 C.3 1 noname 0.0437 12 O3 0.1852 2.9603 5.9403 O.2 1 noname -0.2812 13 O4 -2.3423 2.0684 6.9670 O.3 1 noname -0.2828 14 C9 -3.5634 3.5918 8.1549 C.2 1 noname -0.0107 15 C10 0.6859 7.4400 11.4954 C.3 1 noname 0.0828 16 C11 -1.7898 6.8090 10.9127 C.3 1 noname -0.0207 17 C12 0.7092 2.1940 9.3165 C.2 1 noname 0.0184 18 C13 2.5325 2.5143 7.7617 C.3 1 noname -0.0529 19 C14 -4.6360 2.8208 8.2072 C.2 1 noname -0.0433 20 C15 -0.8310 7.8493 11.5977 C.3 1 noname 0.0802 21 C16 1.5523 8.7003 11.4516 C.3 1 noname -0.0360 22 O5 1.0378 1.5500 10.4209 O.3 1 noname -0.2645 23 N2 -0.4227 1.9836 8.7686 N.2 1 noname -0.2326 24 C17 -5.6450 3.2793 8.9338 C.2 1 noname -0.0596 25 O6 -1.0177 9.1264 11.0056 O.3 1 noname -0.3903 26 C18 -1.3011 1.0859 9.3281 C.3 1 noname 0.0303 27 C19 -6.7850 2.6001 8.9637 C.2 1 noname -0.0685 28 C20 -5.5070 4.4927 9.6777 C.3 1 noname -0.0401 29 C21 -7.8692 3.0422 9.7930 C.3 1 noname 0.0013 30 C22 -8.1940 1.9994 10.8954 C.3 1 noname 0.0725 31 C23 -9.0847 3.3354 8.8978 C.3 1 noname -0.0565 32 O7 -8.6015 0.7390 10.2761 O.3 1 noname -0.3426 33 C24 -7.0452 1.9528 11.9637 C.3 1 noname 0.0130 34 C25 -7.9944 -0.4819 10.7484 C.3 1 noname 0.2014 35 C26 -6.2347 0.5913 11.9916 C.3 1 noname 0.0844 36 C27 -7.6337 2.4715 13.2959 C.3 1 noname -0.0572 37 O8 -6.5553 -0.2237 10.8263 O.3 1 noname -0.3391 38 C28 -8.5485 -1.0058 12.1366 C.3 1 noname 0.1631 39 C29 -8.1952 -1.5347 9.6449 C.3 1 noname -0.0070 40 C30 -6.4523 -0.3194 13.1235 C.2 1 noname -0.0528 41 O9 -9.8080 -1.6869 12.2511 O.3 1 noname -0.3591 42 C31 -7.5636 -1.0728 13.2011 C.2 1 noname -0.0500 43 C32 -9.7940 -0.3324 12.6992 C.3 1 noname 0.0863 44 H1 0.7702 4.6976 10.7193 H 1 noname 0.0783 45 H2 1.6869 4.9508 7.5933 H 1 noname 0.0566 46 H3 -1.9338 4.7377 10.3551 H 1 noname 0.0308 47 H4 -1.0735 5.0963 11.9970 H 1 noname 0.0308 48 H5 2.3542 3.6091 9.4484 H 1 noname 0.0408 49 H6 -2.2966 1.3980 7.6526 H 1 noname 0.2182 50 H7 -3.6221 4.5551 8.6616 H 1 noname 0.0650 51 H8 0.9949 6.7979 12.3201 H 1 noname 0.0628 52 H9 -1.8248 7.0793 9.8574 H 1 noname 0.0295 53 H10 -2.7048 6.8056 11.5051 H 1 noname 0.0295 54 H11 3.2700 1.9227 8.3041 H 1 noname 0.0238 55 H12 1.9292 1.8573 7.1352 H 1 noname 0.0238 56 H13 3.0431 3.2457 7.1352 H 1 noname 0.0238 57 H14 -4.6854 1.8661 7.6835 H 1 noname 0.0626 58 H15 -1.1124 7.9798 12.6426 H 1 noname 0.0627 59 H16 1.7747 9.0238 12.4684 H 1 noname 0.0258 60 H17 2.4831 8.4833 10.9276 H 1 noname 0.0258 61 H18 1.0163 9.4917 10.9276 H 1 noname 0.0258 62 H19 0.9915 0.6038 10.2653 H 1 noname 0.2195 63 H20 -1.1143 9.7876 11.6949 H 1 noname 0.2105 64 H21 -1.2407 1.1476 10.4147 H 1 noname 0.0478 65 H22 -2.3156 1.3217 9.0066 H 1 noname 0.0478 66 H23 -1.0433 0.0768 9.0066 H 1 noname 0.0478 67 H24 -6.8290 1.7132 8.3315 H 1 noname 0.0582 68 H25 -5.5324 4.2699 10.7444 H 1 noname 0.0279 69 H26 -4.5575 4.9661 9.4279 H 1 noname 0.0279 70 H27 -6.3261 5.1672 9.4279 H 1 noname 0.0279 71 H28 -7.5190 3.9573 10.2705 H 1 noname 0.0370 72 H29 -9.1032 2.2247 11.4527 H 1 noname 0.0614 73 H30 -9.9535 3.5449 9.5220 H 1 noname 0.0237 74 H31 -8.8725 4.1997 8.2685 H 1 noname 0.0237 75 H32 -9.2899 2.4694 8.2685 H 1 noname 0.0237 76 H33 -6.2411 2.6436 11.7105 H 1 noname 0.0356 77 H34 -5.1834 0.8752 12.0395 H 1 noname 0.0653 78 H35 -7.9113 1.6253 13.9244 H 1 noname 0.0235 79 H36 -6.8882 3.0775 13.8109 H 1 noname 0.0235 80 H37 -8.5164 3.0775 13.0917 H 1 noname 0.0235 81 H38 -8.1167 -2.5326 10.0762 H 1 noname 0.0286 82 H39 -9.1812 -1.4087 9.1976 H 1 noname 0.0286 83 H40 -7.4300 -1.4087 8.8790 H 1 noname 0.0286 84 H41 -5.7520 -0.4426 13.9497 H 1 noname 0.0600 85 H42 -7.6611 -1.7063 14.0828 H 1 noname 0.0606 86 H43 -9.8190 -0.1932 13.7799 H 1 noname 0.0603 87 H44 -10.2895 0.3855 12.0456 H 1 noname 0.0603 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 6 3 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 1 11 6 7 1 12 7 12 2 13 8 13 1 14 8 14 1 15 9 15 1 16 10 16 1 17 11 17 1 18 11 18 1 19 14 19 2 20 15 20 1 21 15 21 1 22 16 20 1 23 17 22 1 24 17 23 2 25 19 24 1 26 20 25 1 27 23 26 1 28 24 27 2 29 24 28 1 30 27 29 1 31 29 30 1 32 29 31 1 33 30 32 1 34 30 33 1 35 32 34 1 36 33 35 1 37 33 36 1 38 34 37 1 39 34 38 1 40 34 39 1 41 35 40 1 42 35 37 1 43 38 41 1 44 38 42 1 45 38 43 1 46 40 42 2 47 41 43 1 48 5 44 1 49 6 45 1 50 10 46 1 51 10 47 1 52 11 48 1 53 13 49 1 54 14 50 1 55 15 51 1 56 16 52 1 57 16 53 1 58 18 54 1 59 18 55 1 60 18 56 1 61 19 57 1 62 20 58 1 63 21 59 1 64 21 60 1 65 21 61 1 66 22 62 1 67 25 63 1 68 26 64 1 69 26 65 1 70 26 66 1 71 27 67 1 72 28 68 1 73 28 69 1 74 28 70 1 75 29 71 1 76 30 72 1 77 31 73 1 78 31 74 1 79 31 75 1 80 33 76 1 81 35 77 1 82 36 78 1 83 36 79 1 84 36 80 1 85 39 81 1 86 39 82 1 87 39 83 1 88 40 84 1 89 42 85 1 90 43 86 1 91 43 87 1 @SUBSTRUCTURE 1 noname 1