@MOLECULE DB01933 62 69 1 SMALL USER_CHARGES @ATOM 1 O1 2.0607 -0.5478 -2.3240 O.3 1 noname -0.3328 2 C1 2.5969 -1.0934 -1.1931 C.3 1 noname 0.1661 3 C2 1.1984 -1.1014 -3.2109 C.3 1 noname 0.1321 4 N1 1.9457 0.0162 -0.4186 N.3 1 noname -0.0331 5 C3 3.9350 -1.1544 -2.0913 C.3 1 noname 0.1185 6 C4 2.1785 -2.4770 -0.6131 C.3 1 noname -0.0155 7 N2 0.1310 -0.1162 -3.0913 N.3 1 noname -0.0294 8 C5 2.3123 -1.4343 -4.2752 C.3 1 noname 0.0088 9 C6 0.7836 0.7356 -0.7494 C.2 1 noname -0.0503 10 C7 2.3370 0.4894 0.7949 C.2 1 noname -0.0702 11 O2 4.5027 0.1649 -2.1429 O.3 1 noname -0.3749 12 C8 3.7687 -1.7502 -3.6164 C.3 1 noname 0.0415 13 C9 -0.0237 0.6769 -1.9570 C.2 1 noname -0.0492 14 C10 -0.8520 0.2246 -3.9508 C.2 1 noname -0.0689 15 C11 0.4923 1.6725 0.2410 C.2 1 noname 0.0089 16 C12 1.4873 1.5594 1.2001 C.2 1 noname -0.0144 17 C13 3.4076 0.0472 1.6298 C.2 1 noname -0.0380 18 C14 4.8178 0.5964 -0.8273 C.3 1 noname 0.0363 19 N3 4.8070 -1.1798 -4.4855 N.3 1 noname -0.3141 20 C15 -1.0848 1.5591 -2.1265 C.2 1 noname 0.0124 21 C16 -1.5961 1.3143 -3.3944 C.2 1 noname -0.0134 22 C17 -1.1592 -0.2963 -5.2418 C.2 1 noname -0.0391 23 C18 -0.6286 2.5073 0.0689 C.2 1 noname 0.0283 24 C19 1.7300 2.3096 2.3931 C.2 1 noname -0.0349 25 C20 3.6227 0.7545 2.8495 C.2 1 noname -0.0494 26 C21 6.1266 -1.5360 -3.9665 C.3 1 noname -0.0160 27 C22 -1.3844 2.4750 -1.1018 C.2 1 noname 0.0302 28 C23 -2.6109 1.9858 -4.1323 C.2 1 noname -0.0336 29 C24 -2.2478 0.3067 -5.9545 C.2 1 noname -0.0484 30 C25 -1.1876 3.5119 0.9547 C.3 1 noname 0.1753 31 C26 2.8137 1.8773 3.2097 C.2 1 noname -0.0513 32 C27 -2.3452 3.4154 -0.9861 C.2 1 noname 0.0225 33 C28 -2.9429 1.4467 -5.4200 C.2 1 noname -0.0522 34 O3 -0.2313 4.5229 1.2440 O.3 1 noname -0.3676 35 N4 -2.2259 3.9833 0.1593 N.2 1 noname -0.2001 36 O4 -3.2554 3.7033 -1.8978 O.3 1 noname -0.2581 37 H1 0.5430 -1.9713 -3.1691 H 1 noname 0.0824 38 H2 4.6655 -1.7663 -1.5620 H 1 noname 0.0668 39 H3 2.1917 -2.4335 0.4760 H 1 noname 0.0278 40 H4 1.1736 -2.7253 -0.9547 H 1 noname 0.0278 41 H5 2.8774 -3.2405 -0.9547 H 1 noname 0.0278 42 H6 1.9832 -2.3553 -4.7564 H 1 noname 0.0327 43 H7 2.4287 -0.5238 -4.8630 H 1 noname 0.0327 44 H8 3.9513 -2.8248 -3.6146 H 1 noname 0.0495 45 H9 4.0361 -0.7973 1.3471 H 1 noname 0.0642 46 H10 4.9712 -0.2723 -0.1869 H 1 noname 0.0529 47 H11 5.7276 1.1963 -0.8498 H 1 noname 0.0529 48 H12 3.9966 1.1963 -0.4352 H 1 noname 0.0529 49 H13 4.6392 -0.6268 -5.3138 H 1 noname 0.1222 50 H14 -0.5861 -1.1207 -5.6661 H 1 noname 0.0642 51 H15 1.1186 3.1694 2.6667 H 1 noname 0.0629 52 H16 4.4200 0.4311 3.5187 H 1 noname 0.0623 53 H17 6.1024 -1.5295 -2.8768 H 1 noname 0.0391 54 H18 6.3987 -2.5313 -4.3179 H 1 noname 0.0391 55 H19 6.8626 -0.8128 -4.3179 H 1 noname 0.0391 56 H20 -3.1087 2.8687 -3.7312 H 1 noname 0.0629 57 H21 -2.5512 -0.1074 -6.9160 H 1 noname 0.0623 58 H22 -1.5236 3.1752 1.9354 H 1 noname 0.0918 59 H23 3.0288 2.4180 4.1314 H 1 noname 0.0622 60 H24 -3.7379 1.9118 -6.0030 H 1 noname 0.0622 61 H25 -0.1425 4.6167 2.1952 H 1 noname 0.2131 62 H26 -4.0720 3.9617 -1.4642 H 1 noname 0.2199 @BOND 1 1 2 1 2 3 1 1 3 2 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 7 13 1 13 7 14 1 14 8 12 1 15 9 15 1 16 9 13 2 17 10 16 2 18 10 17 1 19 11 18 1 20 12 19 1 21 13 20 1 22 14 21 2 23 14 22 1 24 15 23 2 25 15 16 1 26 16 24 1 27 17 25 2 28 19 26 1 29 20 27 2 30 20 21 1 31 21 28 1 32 22 29 2 33 23 30 1 34 23 27 1 35 24 31 2 36 25 31 1 37 27 32 1 38 28 33 2 39 29 33 1 40 30 34 1 41 30 35 1 42 32 36 1 43 32 35 2 44 3 37 1 45 5 38 1 46 6 39 1 47 6 40 1 48 6 41 1 49 8 42 1 50 8 43 1 51 12 44 1 52 17 45 1 53 18 46 1 54 18 47 1 55 18 48 1 56 19 49 1 57 22 50 1 58 24 51 1 59 25 52 1 60 26 53 1 61 26 54 1 62 26 55 1 63 28 56 1 64 29 57 1 65 30 58 1 66 31 59 1 67 33 60 1 68 34 61 1 69 36 62 1 @SUBSTRUCTURE 1 noname 1