@MOLECULE 73416331 69 71 1 SMALL USER_CHARGES @ATOM 1 O1 0.5799 -0.1962 -1.4709 O.3 1 noname -0.3431 2 O2 -1.1333 -4.5895 -1.8696 O.3 1 noname -0.3421 3 O3 -0.5194 -2.6218 0.4156 O.3 1 noname -0.3875 4 O4 0.4683 0.6453 0.6905 O.3 1 noname -0.3423 5 O5 -2.5960 -6.5250 -1.8702 O.3 1 noname -0.3414 6 O6 -0.3709 -5.7406 -4.4306 O.3 1 noname -0.3860 7 O7 -2.7032 2.8114 -0.6317 O.3 1 noname -0.3884 8 O8 -2.8883 -5.8536 -5.2427 O.3 1 noname -0.3885 9 O9 -1.4265 3.5949 2.1554 O.3 1 noname -0.3874 10 O10 -5.4205 -6.9356 -1.4470 O.3 1 noname -0.3934 11 O11 -0.8949 -0.0576 3.1178 O.3 1 noname -0.3934 12 N1 3.3171 -2.6032 -1.4331 N.3 1 noname -0.3253 13 N2 2.0089 -4.7505 -2.9312 N.3 1 noname -0.3253 14 N3 0.8039 2.5856 -1.5431 N.3 1 noname -0.3212 15 N4 -1.6001 -8.9609 -3.5832 N.3 1 noname -0.3231 16 C1 1.0849 -1.4690 -1.0055 C.3 1 noname 0.1044 17 C2 0.1506 -3.9117 -1.5808 C.3 1 noname 0.1044 18 C3 -0.1096 -2.5228 -0.9487 C.3 1 noname 0.1096 19 C4 2.2474 -1.7585 -1.9968 C.3 1 noname 0.0350 20 C5 0.9548 -3.7308 -2.8994 C.3 1 noname 0.0350 21 C6 1.6579 -2.3832 -3.2507 C.3 1 noname -0.0174 22 C7 -0.2305 0.5630 -0.5697 C.3 1 noname 0.1760 23 C8 -1.2302 -6.0444 -2.0727 C.3 1 noname 0.1858 24 C9 -0.4846 1.9485 -1.2209 C.3 1 noname 0.0849 25 C10 -0.6220 -6.6863 -3.3947 C.3 1 noname 0.1226 26 C11 -1.5642 -7.6300 -4.1811 C.3 1 noname 0.0644 27 C12 -1.3381 2.8237 -0.2090 C.3 1 noname 0.1026 28 C13 -2.9630 -6.9673 -4.3574 C.3 1 noname 0.1004 29 C14 -1.3144 2.4395 1.3311 C.3 1 noname 0.1102 30 C15 -3.5367 -6.5010 -2.9795 C.3 1 noname 0.1113 31 C16 0.0320 1.6668 1.6302 C.3 1 noname 0.1123 32 C17 -4.7317 -7.4077 -2.5969 C.3 1 noname 0.0722 33 C18 0.0539 1.0008 3.0274 C.3 1 noname 0.0722 34 H1 1.5558 -1.3718 -0.0196 H 1 noname 0.0649 35 H2 0.6989 -4.4808 -0.8178 H 1 noname 0.0649 36 H3 -0.9593 -2.0929 -1.4801 H 1 noname 0.0656 37 H4 2.7634 -0.8130 -2.2664 H 1 noname 0.0491 38 H5 0.2598 -3.7599 -3.7242 H 1 noname 0.0491 39 H6 0.9259 -1.7043 -3.6887 H 1 noname 0.0300 40 H7 2.4325 -2.5256 -3.9981 H 1 noname 0.0300 41 H8 -1.1949 0.0592 -0.4304 H 1 noname 0.0940 42 H9 -0.7222 -6.5069 -1.2168 H 1 noname 0.0951 43 H10 -1.0209 1.8197 -2.1661 H 1 noname 0.0544 44 H11 0.3207 -7.1910 -3.1649 H 1 noname 0.0671 45 H12 -1.1434 -7.8453 -5.1786 H 1 noname 0.0519 46 H13 -0.9975 3.8602 -0.3042 H 1 noname 0.0647 47 H14 -3.6167 -7.6726 -4.8730 H 1 noname 0.0646 48 H15 -2.1550 1.7806 1.5642 H 1 noname 0.0656 49 H16 3.9649 -2.8051 -2.2055 H 1 noname 0.1187 50 H17 2.8828 -3.4902 -1.1589 H 1 noname 0.1187 51 H18 2.3199 -4.8184 -3.8977 H 1 noname 0.1187 52 H19 1.5898 -5.6492 -2.6712 H 1 noname 0.1187 53 H20 -3.9014 -5.4762 -3.0655 H 1 noname 0.0656 54 H21 0.8314 2.4158 1.6111 H 1 noname 0.0657 55 H22 -1.3170 -3.1894 0.4188 H 1 noname 0.2106 56 H23 -5.4469 -7.4702 -3.4216 H 1 noname 0.0591 57 H24 -4.3508 -8.4074 -2.3851 H 1 noname 0.0591 58 H25 0.5832 3.4775 -1.9949 H 1 noname 0.1189 59 H26 1.2634 1.9910 -2.2419 H 1 noname 0.1189 60 H27 -0.1658 1.7370 3.8024 H 1 noname 0.0591 61 H28 1.0474 0.5804 3.2191 H 1 noname 0.0591 62 H29 -2.2261 -9.5492 -4.1529 H 1 noname 0.1188 63 H30 -1.9950 -8.8682 -2.6462 H 1 noname 0.1188 64 H31 0.5911 -5.4948 -4.3814 H 1 noname 0.2107 65 H32 -2.7691 3.1870 -1.5344 H 1 noname 0.2106 66 H33 -2.5686 -6.1538 -6.1191 H 1 noname 0.2106 67 H34 -2.2707 4.0536 1.9620 H 1 noname 0.2106 68 H35 -6.1660 -7.5378 -1.2425 H 1 noname 0.2101 69 H36 -0.8552 -0.4564 4.0121 H 1 noname 0.2101 @BOND 1 16 1 1 2 22 1 1 3 17 2 1 4 23 2 1 5 18 3 1 6 3 55 1 7 4 22 1 8 4 31 1 9 5 23 1 10 5 30 1 11 25 6 1 12 6 64 1 13 27 7 1 14 7 65 1 15 28 8 1 16 8 66 1 17 29 9 1 18 9 67 1 19 10 32 1 20 10 68 1 21 11 33 1 22 11 69 1 23 19 12 1 24 12 49 1 25 12 50 1 26 20 13 1 27 13 51 1 28 13 52 1 29 24 14 1 30 14 58 1 31 14 59 1 32 26 15 1 33 15 62 1 34 15 63 1 35 16 18 1 36 16 19 1 37 16 34 1 38 17 18 1 39 17 20 1 40 17 35 1 41 18 36 1 42 19 21 1 43 19 37 1 44 20 21 1 45 20 38 1 46 21 39 1 47 21 40 1 48 22 24 1 49 22 41 1 50 23 25 1 51 23 42 1 52 24 27 1 53 24 43 1 54 25 26 1 55 25 44 1 56 26 28 1 57 26 45 1 58 27 29 1 59 27 46 1 60 28 30 1 61 28 47 1 62 29 31 1 63 29 48 1 64 30 32 1 65 30 53 1 66 31 33 1 67 31 54 1 68 32 56 1 69 32 57 1 70 33 60 1 71 33 61 1 @SUBSTRUCTURE 1 noname 1