@MOLECULE 76961339 79 81 1 SMALL USER_CHARGES @ATOM 1 O1 1.5554 -0.7518 -1.2171 O.3 1 noname -0.3431 2 O2 0.4419 -3.2151 0.8169 O.3 1 noname -0.3409 3 O3 -0.9763 -4.5808 -1.3242 O.3 1 noname -0.3885 4 O4 1.6766 -0.1796 1.0739 O.3 1 noname -0.3434 5 O5 2.6366 -3.6832 1.5961 O.3 1 noname -0.3413 6 O6 0.8887 -6.1381 2.9156 O.3 1 noname -0.3849 7 O7 -1.1917 2.5725 0.2118 O.3 1 noname -0.3884 8 O8 0.3723 2.8432 2.8892 O.3 1 noname -0.3875 9 O9 2.9393 -7.3104 1.5923 O.3 1 noname -0.3873 10 O10 1.2076 -7.8222 -3.4650 O.2 1 noname -0.2864 11 O11 5.4357 -3.5859 1.2204 O.3 1 noname -0.3934 12 O12 -1.8170 -6.2021 -3.4893 O.3 1 noname -0.3837 13 N1 1.2626 -5.6142 -3.2633 N.3 1 noname -0.0668 14 N2 3.7299 -3.5934 -2.1043 N.3 1 noname -0.3253 15 N3 2.1643 1.9435 -0.9626 N.3 1 noname -0.3212 16 N4 2.8344 -0.6650 3.5577 N.3 1 noname -0.3279 17 N5 -2.9121 -10.2260 -2.8746 N.3 1 noname -0.3303 18 C1 1.9310 -2.1355 -0.9962 C.3 1 noname 0.1048 19 C2 0.6585 -2.9945 -0.6138 C.3 1 noname 0.1160 20 C3 2.6858 -2.5853 -2.3032 C.3 1 noname 0.0350 21 C4 0.4040 -4.2653 -1.4302 C.3 1 noname 0.0987 22 C5 0.7879 -4.2912 -2.9363 C.3 1 noname 0.0443 23 C6 1.7548 -3.1748 -3.3915 C.3 1 noname -0.0168 24 C7 0.9340 -0.0124 -0.1492 C.3 1 noname 0.1760 25 C8 1.2563 -4.0307 1.6867 C.3 1 noname 0.1869 26 C9 0.8248 1.4606 -0.6072 C.3 1 noname 0.0849 27 C10 1.1281 -5.5767 1.6313 C.3 1 noname 0.1334 28 C11 0.1884 2.3527 0.5040 C.3 1 noname 0.1026 29 C12 0.3040 1.7673 1.9488 C.3 1 noname 0.1091 30 C13 2.4907 -6.0575 1.0819 C.3 1 noname 0.1134 31 C14 1.5380 0.8213 2.1013 C.3 1 noname 0.1015 32 C15 3.4209 -4.8954 1.5307 C.3 1 noname 0.1125 33 C16 0.5558 -6.7874 -3.2345 C.2 1 noname 0.0534 34 C17 1.5662 0.0521 3.4353 C.3 1 noname 0.0217 35 C18 4.6632 -4.6315 0.6490 C.3 1 noname 0.0722 36 C19 -0.8531 -7.0471 -2.8642 C.3 1 noname 0.1284 37 C20 -1.1947 -8.5104 -3.1521 C.3 1 noname -0.0060 38 C21 -2.5857 -8.8277 -2.5995 C.3 1 noname -0.0047 39 H1 2.6871 -2.1493 -0.1951 H 1 noname 0.0649 40 H2 -0.1905 -2.3752 -0.9096 H 1 noname 0.0660 41 H3 3.2231 -1.7270 -2.7257 H 1 noname 0.0491 42 H4 0.9837 -5.0162 -0.9395 H 1 noname 0.0645 43 H5 -0.1079 -4.1238 -3.5252 H 1 noname 0.0497 44 H6 1.1868 -2.3702 -3.8584 H 1 noname 0.0300 45 H7 2.3688 -3.5557 -4.2077 H 1 noname 0.0300 46 H8 -0.0875 -0.3591 0.0293 H 1 noname 0.0940 47 H9 0.9149 -3.7290 2.6783 H 1 noname 0.0951 48 H10 0.2180 1.5081 -1.5140 H 1 noname 0.0544 49 H11 2.2078 -5.7184 -3.4639 H 1 noname 0.1315 50 H12 0.2997 -5.9050 1.0211 H 1 noname 0.0682 51 H13 0.6606 3.3388 0.4716 H 1 noname 0.0647 52 H14 3.3167 -4.4371 -1.7018 H 1 noname 0.1187 53 H15 4.1601 -3.8202 -3.0031 H 1 noname 0.1187 54 H16 -0.6101 1.2021 2.1681 H 1 noname 0.0656 55 H17 2.4770 -6.1473 -0.0166 H 1 noname 0.0658 56 H18 2.4437 1.4294 2.0655 H 1 noname 0.0646 57 H19 3.8326 -5.1094 2.5138 H 1 noname 0.0657 58 H20 -1.2060 -4.7297 -0.3832 H 1 noname 0.2106 59 H21 0.7418 -0.6606 3.4613 H 1 noname 0.0453 60 H22 1.4650 0.7550 4.2622 H 1 noname 0.0453 61 H23 2.1057 2.9173 -1.2674 H 1 noname 0.1189 62 H24 2.7774 1.8780 -0.1476 H 1 noname 0.1189 63 H25 4.3434 -4.3417 -0.3519 H 1 noname 0.0591 64 H26 5.2659 -5.5378 0.5897 H 1 noname 0.0591 65 H27 -0.9555 -6.8226 -1.8025 H 1 noname 0.0698 66 H28 0.0548 -5.7750 3.2805 H 1 noname 0.2108 67 H29 -1.5884 3.1328 0.9112 H 1 noname 0.2106 68 H30 -0.4383 3.3896 2.8200 H 1 noname 0.2106 69 H31 2.2863 -8.0064 1.3699 H 1 noname 0.2106 70 H32 -1.1838 -8.6811 -4.2286 H 1 noname 0.0311 71 H33 -0.4580 -9.1563 -2.6743 H 1 noname 0.0311 72 H34 2.8531 -1.1754 4.4429 H 1 noname 0.1185 73 H35 2.9292 -1.3241 2.7824 H 1 noname 0.1185 74 H36 6.2231 -3.4186 0.6615 H 1 noname 0.2101 75 H37 -1.7625 -6.3082 -4.4620 H 1 noname 0.2111 76 H38 -3.3224 -8.1818 -3.0773 H 1 noname 0.0426 77 H39 -2.5967 -8.6570 -1.5230 H 1 noname 0.0426 78 H40 -3.8413 -10.4379 -2.5055 H 1 noname 0.1184 79 H41 -2.9019 -10.3860 -3.8839 H 1 noname 0.1184 @BOND 1 18 1 1 2 24 1 1 3 19 2 1 4 25 2 1 5 21 3 1 6 3 58 1 7 4 24 1 8 4 31 1 9 5 25 1 10 5 32 1 11 27 6 1 12 6 66 1 13 28 7 1 14 7 67 1 15 29 8 1 16 8 68 1 17 30 9 1 18 9 69 1 19 10 33 2 20 11 35 1 21 11 74 1 22 36 12 1 23 12 75 1 24 22 13 1 25 13 33 1 26 13 49 1 27 20 14 1 28 14 52 1 29 14 53 1 30 26 15 1 31 15 61 1 32 15 62 1 33 16 34 1 34 16 72 1 35 16 73 1 36 17 38 1 37 17 78 1 38 17 79 1 39 18 19 1 40 18 20 1 41 18 39 1 42 19 21 1 43 19 40 1 44 20 23 1 45 20 41 1 46 21 22 1 47 21 42 1 48 22 23 1 49 22 43 1 50 23 44 1 51 23 45 1 52 24 26 1 53 24 46 1 54 25 27 1 55 25 47 1 56 26 28 1 57 26 48 1 58 27 30 1 59 27 50 1 60 28 29 1 61 28 51 1 62 29 31 1 63 29 54 1 64 30 32 1 65 30 55 1 66 31 34 1 67 31 56 1 68 32 35 1 69 32 57 1 70 33 36 1 71 34 59 1 72 34 60 1 73 35 63 1 74 35 64 1 75 36 37 1 76 36 65 1 77 37 38 1 78 37 70 1 79 37 71 1 80 38 76 1 81 38 77 1 @SUBSTRUCTURE 1 noname 1