@MOLECULE DB00921 75 81 1 SMALL USER_CHARGES @ATOM 1 O1 -3.3217 0.4425 -2.0690 O.3 1 noname -0.2591 2 C1 -3.5415 -0.7403 -1.4255 C.2 1 noname 0.0246 3 C2 -2.0037 0.3299 -2.6931 C.3 1 noname 0.1041 4 C3 -4.6219 -1.1099 -0.5723 C.2 1 noname 0.0180 5 C4 -2.5210 -1.6709 -1.6480 C.2 1 noname -0.0149 6 C5 -0.8646 1.3019 -2.1886 C.3 1 noname 0.1010 7 C6 -1.4953 -1.1352 -2.5102 C.3 1 noname 0.0565 8 O2 -5.6187 -0.2322 -0.3303 O.3 1 noname -0.2767 9 C7 -4.6536 -2.4119 0.0303 C.2 1 noname -0.0286 10 C8 -2.4016 -2.8846 -0.9141 C.2 1 noname -0.0561 11 O3 -1.3018 2.6301 -2.4526 O.3 1 noname -0.3749 12 C9 0.4470 0.9232 -3.0223 C.3 1 noname 0.0202 13 C10 -0.6555 1.0780 -0.6360 C.3 1 noname -0.0203 14 C11 -0.1030 -1.2252 -1.7196 C.3 1 noname -0.0007 15 C12 -1.4989 -1.8158 -3.9208 C.3 1 noname -0.0273 16 C13 -3.5376 -3.2954 -0.1554 C.2 1 noname -0.0639 17 C14 -1.0573 -3.5181 -0.7548 C.3 1 noname 0.0162 18 C15 -1.5153 2.7898 -3.8473 C.3 1 noname 0.0365 19 C16 1.5886 1.9526 -3.0693 C.3 1 noname 0.0725 20 C17 1.0120 -0.4807 -2.5620 C.3 1 noname -0.0367 21 C18 -0.1314 -0.3869 -0.3650 C.3 1 noname -0.0423 22 C19 0.1221 -2.7827 -1.5265 C.3 1 noname 0.0203 23 C20 -0.8127 -3.2060 -3.9006 C.3 1 noname -0.0005 24 O4 1.1147 3.1588 -3.6498 O.3 1 noname -0.3891 25 C21 2.7399 1.3993 -3.9114 C.3 1 noname -0.0092 26 C22 2.0836 2.2305 -1.6485 C.3 1 noname -0.0352 27 N1 0.2833 -3.3888 -2.8919 N.3 1 noname -0.2991 28 C23 2.2449 1.1214 -5.3322 C.3 1 noname -0.0574 29 C24 3.8757 2.4234 -3.9582 C.3 1 noname -0.0574 30 C25 3.2505 0.0997 -3.2860 C.3 1 noname -0.0574 31 C26 0.5920 -4.8117 -2.7601 C.3 1 noname 0.0014 32 C27 1.8916 -4.9806 -1.9704 C.3 1 noname -0.0285 33 C28 2.2147 -6.4697 -1.8325 C.3 1 noname -0.0489 34 C29 2.9540 -5.6191 -2.8673 C.3 1 noname -0.0489 35 H1 -2.2594 0.6250 -3.7108 H 1 noname 0.0649 36 H2 -5.7332 -0.1314 0.6175 H 1 noname 0.2183 37 H3 -5.5140 -2.7258 0.6213 H 1 noname 0.0651 38 H4 0.1178 0.9197 -4.0614 H 1 noname 0.0363 39 H5 0.1400 1.7558 -0.3264 H 1 noname 0.0297 40 H6 -1.6405 1.1469 -0.1744 H 1 noname 0.0297 41 H7 -2.5438 -1.9998 -4.1709 H 1 noname 0.0290 42 H8 -0.8863 -1.1874 -4.5672 H 1 noname 0.0290 43 H9 -3.5531 -4.2920 0.2858 H 1 noname 0.0626 44 H10 -0.8405 -3.4302 0.3098 H 1 noname 0.0332 45 H11 -1.1659 -4.5028 -1.2094 H 1 noname 0.0332 46 H12 -1.5874 1.8094 -4.3184 H 1 noname 0.0529 47 H13 -2.4409 3.3412 -4.0125 H 1 noname 0.0529 48 H14 -0.6815 3.3412 -4.2818 H 1 noname 0.0529 49 H15 1.1740 -1.0691 -3.4651 H 1 noname 0.0278 50 H16 1.8425 -0.2820 -1.8847 H 1 noname 0.0278 51 H17 0.9028 -0.2882 -0.0351 H 1 noname 0.0274 52 H18 -0.8673 -0.8626 0.2833 H 1 noname 0.0274 53 H19 1.0334 -2.9411 -0.9499 H 1 noname 0.0476 54 H20 -1.5833 -3.9169 -3.6024 H 1 noname 0.0431 55 H21 -0.3188 -3.3110 -4.8666 H 1 noname 0.0431 56 H22 0.8726 3.7750 -2.9545 H 1 noname 0.2108 57 H23 2.2626 1.2859 -1.1349 H 1 noname 0.0260 58 H24 3.0109 2.8017 -1.6920 H 1 noname 0.0260 59 H25 1.3301 2.8017 -1.1064 H 1 noname 0.0260 60 H26 2.1888 0.0449 -5.4934 H 1 noname 0.0237 61 H27 1.2562 1.5608 -5.4649 H 1 noname 0.0237 62 H28 2.9371 1.5608 -6.0505 H 1 noname 0.0237 63 H29 4.1687 2.6877 -2.9421 H 1 noname 0.0237 64 H30 4.7297 1.9951 -4.4829 H 1 noname 0.0237 65 H31 3.5377 3.3170 -4.4829 H 1 noname 0.0237 66 H32 3.2182 0.1820 -2.1996 H 1 noname 0.0237 67 H33 2.6203 -0.7299 -3.6064 H 1 noname 0.0237 68 H34 4.2770 -0.0790 -3.6064 H 1 noname 0.0237 69 H35 -0.2134 -5.2396 -2.1632 H 1 noname 0.0433 70 H36 0.7726 -5.1747 -3.7719 H 1 noname 0.0433 71 H37 1.8541 -4.1260 -1.2948 H 1 noname 0.0316 72 H38 2.7921 -6.7477 -0.9508 H 1 noname 0.0270 73 H39 1.4663 -7.1540 -2.2319 H 1 noname 0.0270 74 H40 2.6617 -5.7786 -3.9052 H 1 noname 0.0270 75 H41 3.9875 -5.3723 -2.6240 H 1 noname 0.0270 @BOND 1 1 2 1 2 3 1 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 7 1 11 6 11 1 12 6 12 1 13 6 13 1 14 7 14 1 15 7 15 1 16 9 16 2 17 10 17 1 18 10 16 1 19 11 18 1 20 19 12 1 21 12 20 1 22 13 21 1 23 14 22 1 24 14 20 1 25 14 21 1 26 15 23 1 27 17 22 1 28 19 24 1 29 19 25 1 30 19 26 1 31 22 27 1 32 23 27 1 33 25 28 1 34 25 29 1 35 25 30 1 36 27 31 1 37 31 32 1 38 32 33 1 39 32 34 1 40 33 34 1 41 3 35 1 42 8 36 1 43 9 37 1 44 12 38 1 45 13 39 1 46 13 40 1 47 15 41 1 48 15 42 1 49 16 43 1 50 17 44 1 51 17 45 1 52 18 46 1 53 18 47 1 54 18 48 1 55 20 49 1 56 20 50 1 57 21 51 1 58 21 52 1 59 22 53 1 60 23 54 1 61 23 55 1 62 24 56 1 63 26 57 1 64 26 58 1 65 26 59 1 66 28 60 1 67 28 61 1 68 28 62 1 69 29 63 1 70 29 64 1 71 29 65 1 72 30 66 1 73 30 67 1 74 30 68 1 75 31 69 1 76 31 70 1 77 32 71 1 78 33 72 1 79 33 73 1 80 34 74 1 81 34 75 1 @SUBSTRUCTURE 1 noname 1