@MOLECULE DB02136 94 95 1 SMALL USER_CHARGES @ATOM 1 S1 -5.5616 -0.4926 -3.2607 S.3 1 noname -0.1352 2 C1 -4.3285 -1.4517 -4.2526 C.3 1 noname 0.0902 3 C2 -5.1303 1.2907 -3.5394 C.3 1 noname 0.0181 4 N1 -3.0601 -0.8108 -4.1837 N.3 1 noname -0.1148 5 C3 -4.3485 -3.0026 -4.1759 C.3 1 noname 0.1625 6 C4 -3.7657 1.4787 -3.9835 C.2 1 noname -0.0006 7 C5 -2.8802 0.5022 -4.2445 C.2 1 noname -0.0105 8 N2 -4.4033 -3.5346 -2.8882 N.2 1 noname -0.2187 9 C6 -3.1886 -3.5985 -5.0085 C.2 1 noname 0.1490 10 C7 -3.3192 2.8256 -4.1607 C.3 1 noname -0.0266 11 C8 -1.6391 0.9130 -4.6195 C.2 1 noname 0.0934 12 C9 -5.1012 -4.5854 -2.7015 C.2 1 noname 0.0244 13 O1 -3.4350 -4.3686 -5.9618 O.2 1 noname -0.2459 14 O2 -1.9106 -3.2869 -4.7053 O.3 1 noname -0.2111 15 C10 -3.6021 3.2720 -5.5965 C.3 1 noname -0.0189 16 O3 -0.9520 0.2054 -5.3874 O.2 1 noname -0.2542 17 O4 -1.1492 2.0849 -4.1622 O.3 1 noname -0.2150 18 O5 -5.6932 -5.1628 -3.7304 O.3 1 noname -0.2637 19 C11 -5.2538 -5.1508 -1.3910 C.3 1 noname 0.0367 20 C12 -3.1245 4.7131 -5.7861 C.3 1 noname 0.1165 21 C13 -5.6703 -6.5485 -1.4851 C.2 1 noname -0.0515 22 N3 -3.3787 5.1142 -7.0764 N.2 1 noname -0.2234 23 C14 -1.7192 4.7868 -5.5321 C.2 1 noname 0.0337 24 C15 -7.0636 -6.8784 -1.6138 C.2 1 noname -0.0550 25 C16 -4.6533 -7.5628 -1.4554 C.2 1 noname -0.0550 26 C17 -4.1376 6.1152 -7.2951 C.2 1 noname 0.0208 27 O6 -1.0892 5.9420 -5.6369 O.3 1 noname -0.2583 28 N4 -1.0746 3.7366 -5.2045 N.2 1 noname -0.2143 29 C18 -7.4453 -8.2488 -1.7333 C.2 1 noname -0.0600 30 C19 -5.0320 -8.9338 -1.5752 C.2 1 noname -0.0600 31 O7 -4.6792 6.7664 -6.2826 O.3 1 noname -0.2650 32 C20 -4.4020 6.5324 -8.6370 C.3 1 noname 0.0141 33 C21 0.2767 3.8075 -4.9603 C.3 1 noname 0.1135 34 C22 -6.4216 -9.2513 -1.7144 C.2 1 noname -0.0615 35 C23 -3.3524 7.5587 -9.0682 C.3 1 noname -0.0133 36 C24 0.5596 3.3611 -3.5244 C.2 1 noname 0.0341 37 C25 0.9712 2.9514 -5.8712 C.3 1 noname -0.0347 38 C26 -3.6353 8.0051 -10.5041 C.3 1 noname 0.1382 39 O8 0.0180 4.0123 -2.5120 O.3 1 noname -0.2583 40 N5 1.3184 2.3601 -3.3058 N.2 1 noname -0.2130 41 N6 -2.6921 8.9275 -10.8915 N.2 1 noname -0.2233 42 C27 -3.5790 6.8485 -11.3933 C.2 1 noname 0.1478 43 C28 1.5726 1.9590 -2.0154 C.3 1 noname 0.1351 44 C29 -3.0520 10.1008 -11.2369 C.2 1 noname 0.0197 45 O9 -4.5844 6.5245 -12.0617 O.2 1 noname -0.2468 46 O10 -2.4412 6.1289 -11.4936 O.3 1 noname -0.2118 47 C30 0.2576 1.5826 -1.3299 C.2 1 noname 0.1476 48 C31 2.4617 0.8010 -2.0320 C.3 1 noname -0.0328 49 O11 -4.3302 10.4301 -11.2226 O.3 1 noname -0.2658 50 C32 -2.0710 11.0601 -11.6399 C.3 1 noname -0.0002 51 O12 -0.1085 2.1928 -0.3023 O.2 1 noname -0.2469 52 O13 -0.5072 0.5914 -1.8349 O.3 1 noname -0.2119 53 H1 -4.3431 -1.4986 -5.3415 H 1 noname 0.0614 54 H2 -5.6867 1.6872 -4.3886 H 1 noname 0.0428 55 H3 -5.1220 1.8312 -2.5929 H 1 noname 0.0428 56 H4 -2.2051 -1.3387 -4.0819 H 1 noname 0.1295 57 H5 -5.3216 -3.3684 -4.5034 H 1 noname 0.0687 58 H6 -3.9358 3.4287 -3.4942 H 1 noname 0.0314 59 H7 -2.2381 2.7962 -4.0253 H 1 noname 0.0314 60 H8 -1.8050 -3.2612 -3.7515 H 1 noname 0.2213 61 H9 -2.9879 2.6488 -6.2465 H 1 noname 0.0296 62 H10 -4.6856 3.2813 -5.7154 H 1 noname 0.0296 63 H11 -1.1513 2.0799 -3.2023 H 1 noname 0.2217 64 H12 -5.6393 -6.1167 -3.6366 H 1 noname 0.2195 65 H13 -4.2620 -5.1454 -0.9389 H 1 noname 0.0403 66 H14 -6.0716 -4.6076 -0.9175 H 1 noname 0.0403 67 H15 -3.6305 5.4391 -5.1497 H 1 noname 0.0641 68 H16 -7.8234 -6.0970 -1.6207 H 1 noname 0.0625 69 H17 -3.6029 -7.2944 -1.3428 H 1 noname 0.0625 70 H18 -0.9021 6.2852 -4.7600 H 1 noname 0.2196 71 H19 -8.4950 -8.5237 -1.8366 H 1 noname 0.0622 72 H20 -4.2773 -9.7202 -1.5607 H 1 noname 0.0622 73 H21 -5.0211 6.1370 -5.6435 H 1 noname 0.2195 74 H22 -4.2726 5.6416 -9.2517 H 1 noname 0.0354 75 H23 -5.3685 7.0351 -8.6026 H 1 noname 0.0354 76 H24 0.5576 4.8393 -5.1712 H 1 noname 0.0638 77 H25 -6.7118 -10.2976 -1.8098 H 1 noname 0.0622 78 H26 -3.4894 8.4344 -8.4337 H 1 noname 0.0298 79 H27 -2.3934 7.0409 -9.0828 H 1 noname 0.0298 80 H28 1.5601 2.2256 -5.3104 H 1 noname 0.0257 81 H29 0.2503 2.4274 -6.4987 H 1 noname 0.0257 82 H30 1.6326 3.5488 -6.4987 H 1 noname 0.0257 83 H31 -4.5924 8.5130 -10.6228 H 1 noname 0.0661 84 H32 -0.3239 3.3829 -1.8728 H 1 noname 0.2196 85 H33 2.0803 2.8047 -1.5516 H 1 noname 0.0658 86 H34 -2.1146 5.9224 -10.6148 H 1 noname 0.2213 87 H35 2.6901 0.5036 -1.0085 H 1 noname 0.0257 88 H36 1.9735 -0.0245 -2.5499 H 1 noname 0.0257 89 H37 3.3853 1.0595 -2.5499 H 1 noname 0.0257 90 H38 -4.6305 10.5075 -10.3140 H 1 noname 0.2195 91 H39 -1.6147 11.5063 -10.7563 H 1 noname 0.0317 92 H40 -1.3031 10.5663 -12.2353 H 1 noname 0.0317 93 H41 -2.5476 11.8389 -12.2353 H 1 noname 0.0317 94 H42 -0.8954 0.0884 -1.1152 H 1 noname 0.2213 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 6 7 2 11 7 11 1 12 8 12 2 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 2 17 11 17 1 18 12 18 1 19 12 19 1 20 15 20 1 21 19 21 1 22 20 22 1 23 20 23 1 24 21 24 2 25 21 25 1 26 22 26 2 27 23 27 1 28 23 28 2 29 24 29 1 30 25 30 2 31 26 31 1 32 26 32 1 33 33 28 1 34 29 34 2 35 30 34 1 36 32 35 1 37 33 36 1 38 33 37 1 39 35 38 1 40 36 39 1 41 36 40 2 42 38 41 1 43 38 42 1 44 43 40 1 45 41 44 2 46 42 45 2 47 42 46 1 48 43 47 1 49 43 48 1 50 44 49 1 51 44 50 1 52 47 51 2 53 47 52 1 54 2 53 1 55 3 54 1 56 3 55 1 57 4 56 1 58 5 57 1 59 10 58 1 60 10 59 1 61 14 60 1 62 15 61 1 63 15 62 1 64 17 63 1 65 18 64 1 66 19 65 1 67 19 66 1 68 20 67 1 69 24 68 1 70 25 69 1 71 27 70 1 72 29 71 1 73 30 72 1 74 31 73 1 75 32 74 1 76 32 75 1 77 33 76 1 78 34 77 1 79 35 78 1 80 35 79 1 81 37 80 1 82 37 81 1 83 37 82 1 84 38 83 1 85 39 84 1 86 43 85 1 87 46 86 1 88 48 87 1 89 48 88 1 90 48 89 1 91 49 90 1 92 50 91 1 93 50 92 1 94 50 93 1 95 52 94 1 @SUBSTRUCTURE 1 noname 1