@MOLECULE DB02067 89 91 1 SMALL USER_CHARGES @ATOM 1 O1 22.8126 -2.6569 -10.5547 O.2 1 noname -0.2962 2 C1 22.4786 -1.5300 -10.1292 C.2 1 noname 0.0076 3 N1 21.2362 -1.0749 -10.3415 N.3 1 noname -0.0694 4 C2 23.3959 -0.7490 -9.4359 C.2 1 noname -0.0447 5 C3 20.5250 -1.4766 -11.4908 C.3 1 noname 0.1006 6 C4 24.6846 -1.2211 -9.2157 C.2 1 noname -0.0197 7 C5 23.0244 0.5041 -8.9627 C.2 1 noname -0.0197 8 C6 21.2943 -1.0485 -12.7421 C.2 1 noname 0.1440 9 C7 19.2068 -0.8491 -11.4914 C.3 1 noname -0.0202 10 C8 25.6019 -0.4400 -8.5224 C.2 1 noname -0.0536 11 C9 23.9417 1.2851 -8.2694 C.2 1 noname -0.0536 12 O2 21.6812 -1.9085 -13.5626 O.2 1 noname -0.2494 13 O3 21.5552 0.2580 -12.9601 O.3 1 noname -0.2138 14 C10 18.4375 -1.2772 -10.2401 C.3 1 noname 0.0135 15 C11 25.2304 0.8131 -8.0492 C.2 1 noname -0.0172 16 C12 17.1464 -0.6625 -10.2407 C.2 1 noname 0.0214 17 N2 26.1147 1.5660 -7.3808 N.3 1 noname -0.1414 18 O4 16.3058 -0.8918 -9.2492 O.3 1 noname -0.2650 19 N3 16.8071 0.1070 -11.1990 N.2 1 noname -0.2221 20 C13 27.3415 0.8775 -7.2861 C.3 1 noname 0.0178 21 C14 15.5656 0.6980 -11.1996 C.3 1 noname 0.1383 22 C15 28.3498 1.7360 -6.5240 C.3 1 noname 0.0478 23 C16 15.4209 1.5249 -12.3942 C.2 1 noname 0.1478 24 C17 15.4164 1.5724 -9.9530 C.3 1 noname -0.0133 25 N4 28.5546 2.9675 -7.2087 N.3 1 noname 0.0454 26 C18 29.6437 0.9292 -6.2429 C.3 1 noname 0.0187 27 O5 14.5101 1.2828 -13.2153 O.2 1 noname -0.2468 28 O6 16.2707 2.5511 -12.6118 O.3 1 noname -0.2118 29 C19 14.0350 2.2300 -9.9537 C.3 1 noname 0.0141 30 C20 29.7680 3.5731 -7.3771 C.2 1 noname -0.0055 31 C21 27.5032 3.5634 -7.7140 C.2 1 noname 0.0660 32 N5 30.8511 1.7090 -6.3145 N.3 1 noname -0.1380 33 C22 13.8955 3.0472 -8.7885 C.2 1 noname 0.0214 34 C23 30.9475 2.9622 -6.8869 C.2 1 noname -0.1091 35 C24 29.9104 4.7693 -8.1144 C.2 1 noname 0.0439 36 O7 26.4124 3.4287 -7.1845 O.2 1 noname -0.2961 37 O8 12.7758 3.7146 -8.5806 O.3 1 noname -0.2650 38 N6 14.8527 3.1312 -7.9504 N.2 1 noname -0.2221 39 N7 32.1756 3.5473 -7.0893 N.3 1 noname 0.0125 40 O9 28.8282 5.4138 -8.6001 O.3 1 noname -0.2508 41 N8 31.1693 5.2598 -8.3252 N.2 1 noname -0.1683 42 C25 14.7186 3.9170 -6.8300 C.3 1 noname 0.1383 43 C26 32.3134 4.6869 -7.8313 C.2 1 noname 0.0142 44 C27 15.9419 3.8456 -6.0363 C.2 1 noname 0.1478 45 C28 13.5386 3.4166 -5.9945 C.3 1 noname -0.0116 46 N9 33.4871 5.2091 -8.0608 N.2 1 noname -0.2283 47 O10 16.5978 4.8841 -5.8041 O.2 1 noname -0.2468 48 O11 16.3647 2.6581 -5.5531 O.3 1 noname -0.2118 49 C29 13.3894 4.2910 -4.7478 C.3 1 noname 0.0360 50 C30 12.2634 3.8135 -3.9505 C.2 1 noname 0.1348 51 O12 11.9645 4.3904 -2.8826 O.2 1 noname -0.2559 52 O13 11.5449 2.7490 -4.3665 O.3 1 noname -0.2189 53 H1 20.8465 -0.4462 -9.6538 H 1 noname 0.1322 54 H2 20.4047 -2.5573 -11.4146 H 1 noname 0.0578 55 H3 24.9759 -2.2037 -9.5868 H 1 noname 0.0631 56 H4 22.0139 0.8743 -9.1354 H 1 noname 0.0631 57 H5 19.3854 0.2236 -11.4171 H 1 noname 0.0293 58 H6 18.6817 -1.2556 -12.3558 H 1 noname 0.0293 59 H7 26.6124 -0.8102 -8.3498 H 1 noname 0.0639 60 H8 23.6504 2.2678 -7.8983 H 1 noname 0.0639 61 H9 21.6456 0.7110 -12.1185 H 1 noname 0.2213 62 H10 18.2519 -2.3489 -10.3106 H 1 noname 0.0354 63 H11 18.9556 -0.8698 -9.3719 H 1 noname 0.0354 64 H12 25.8969 2.4823 -7.0162 H 1 noname 0.1281 65 H13 16.2036 -1.8387 -9.1287 H 1 noname 0.2195 66 H14 27.1300 -0.0089 -6.6881 H 1 noname 0.0449 67 H15 27.6933 0.7714 -8.3123 H 1 noname 0.0449 68 H16 14.8585 -0.1305 -11.2390 H 1 noname 0.0661 69 H17 27.9499 2.0897 -5.5737 H 1 noname 0.0503 70 H18 15.4456 0.9026 -9.0936 H 1 noname 0.0298 71 H19 16.1475 2.3759 -10.0428 H 1 noname 0.0298 72 H20 29.5978 0.5982 -5.2054 H 1 noname 0.0449 73 H21 29.7475 0.1977 -7.0443 H 1 noname 0.0449 74 H22 16.5652 2.9067 -11.7702 H 1 noname 0.2213 75 H23 13.9903 2.9159 -10.7997 H 1 noname 0.0354 76 H24 13.2884 1.4426 -9.8504 H 1 noname 0.0354 77 H25 27.5370 4.1918 -8.6040 H 1 noname 0.1237 78 H26 31.7094 1.3434 -5.9275 H 1 noname 0.1292 79 H27 12.6268 3.8034 -7.6363 H 1 noname 0.2195 80 H28 32.9993 3.1285 -6.6817 H 1 noname 0.1383 81 H29 28.2919 5.7332 -7.8707 H 1 noname 0.2199 82 H30 14.5862 4.9300 -7.2099 H 1 noname 0.0661 83 H31 12.6414 3.5684 -6.5945 H 1 noname 0.0299 84 H32 13.7999 2.4167 -5.6481 H 1 noname 0.0299 85 H33 33.9429 5.4119 -7.1826 H 1 noname 0.1904 86 H34 16.3563 2.6818 -4.5934 H 1 noname 0.2213 87 H35 14.2768 4.1416 -4.1328 H 1 noname 0.0373 88 H36 13.1183 5.2934 -5.0792 H 1 noname 0.0373 89 H37 11.2186 2.2654 -3.6041 H 1 noname 0.2213 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 2 12 8 13 1 13 9 14 1 14 10 15 2 15 11 15 1 16 14 16 1 17 15 17 1 18 16 18 1 19 16 19 2 20 17 20 1 21 21 19 1 22 22 20 1 23 21 23 1 24 21 24 1 25 22 25 1 26 22 26 1 27 23 27 2 28 23 28 1 29 24 29 1 30 25 30 1 31 25 31 1 32 26 32 1 33 29 33 1 34 30 34 2 35 30 35 1 36 31 36 2 37 32 34 1 38 33 37 1 39 33 38 2 40 34 39 1 41 35 40 1 42 35 41 2 43 42 38 1 44 39 43 1 45 41 43 1 46 42 44 1 47 42 45 1 48 43 46 2 49 44 47 2 50 44 48 1 51 45 49 1 52 49 50 1 53 50 51 2 54 50 52 1 55 3 53 1 56 5 54 1 57 6 55 1 58 7 56 1 59 9 57 1 60 9 58 1 61 10 59 1 62 11 60 1 63 13 61 1 64 14 62 1 65 14 63 1 66 17 64 1 67 18 65 1 68 20 66 1 69 20 67 1 70 21 68 1 71 22 69 1 72 24 70 1 73 24 71 1 74 26 72 1 75 26 73 1 76 28 74 1 77 29 75 1 78 29 76 1 79 31 77 1 80 32 78 1 81 37 79 1 82 39 80 1 83 40 81 1 84 42 82 1 85 45 83 1 86 45 84 1 87 46 85 1 88 48 86 1 89 49 87 1 90 49 88 1 91 52 89 1 @SUBSTRUCTURE 1 noname 1