@MOLECULE 174637 68 72 1 SMALL USER_CHARGES @ATOM 1 O1 2.7706 2.7107 -4.0659 O.2 1 noname -0.2478 2 C1 3.1338 2.1922 -2.9880 C.2 1 noname 0.1483 3 O2 3.1656 0.8484 -2.8624 O.3 1 noname -0.2044 4 C2 3.5469 3.0902 -1.7981 C.3 1 noname 0.1057 5 C3 2.2575 0.0445 -3.6011 C.3 1 noname 0.0454 6 N1 2.8287 3.0037 -0.5610 N.3 1 noname -0.1560 7 C4 4.9867 2.7658 -1.4247 C.3 1 noname 0.0000 8 C5 1.5090 3.3086 -0.4728 C.2 1 noname 0.1045 9 C6 3.6177 2.7960 0.5971 C.3 1 noname 0.0331 10 C7 5.0640 2.8652 0.1026 C.3 1 noname 0.0694 11 N2 1.0534 4.3756 0.2289 N.2 1 noname -0.2014 12 N3 0.6454 2.5985 -1.2225 N.2 1 noname -0.2083 13 O3 5.6728 4.0907 0.4840 O.3 1 noname -0.3916 14 C8 -0.2330 4.7885 0.1207 C.2 1 noname 0.0600 15 C9 -0.6592 2.9341 -1.3551 C.2 1 noname 0.0659 16 N4 -0.6231 5.9195 0.7875 N.2 1 noname -0.2033 17 C10 -1.1580 4.0930 -0.7115 C.2 1 noname 0.0102 18 N5 -1.3863 2.0431 -2.0502 N.3 1 noname -0.0846 19 C11 -1.8909 6.4360 0.6891 C.2 1 noname 0.0302 20 C12 -2.4796 4.6064 -0.8149 C.2 1 noname -0.0087 21 C13 -1.6366 2.2128 -3.4638 C.3 1 noname 0.0365 22 C14 -1.7136 0.8352 -1.3511 C.3 1 noname 0.0284 23 C15 -2.2251 7.5935 1.3824 C.2 1 noname -0.0382 24 C16 -2.8554 5.7926 -0.1157 C.2 1 noname -0.0094 25 C17 -1.6653 0.8421 -4.2621 C.3 1 noname 0.0625 26 C18 -0.5696 3.1304 -4.0642 C.3 1 noname -0.0469 27 C19 -1.0244 -0.3709 -2.0807 C.3 1 noname 0.0599 28 C20 -1.2532 8.5522 1.6438 C.2 1 noname -0.0113 29 C21 -3.5313 7.7922 1.8143 C.2 1 noname -0.0221 30 O4 -1.0329 -0.2871 -3.5448 O.3 1 noname -0.3783 31 C22 -1.5875 9.7097 2.3371 C.2 1 noname -0.0052 32 C23 -3.8656 8.9497 2.5076 C.2 1 noname -0.0188 33 C24 -2.8936 9.9084 2.7690 C.2 1 noname 0.0214 34 C25 -0.5666 10.7167 2.6117 C.3 1 noname 0.0708 35 O5 -3.2183 11.0325 3.4424 O.3 1 noname -0.2736 36 O6 -0.9427 11.9477 2.0120 O.3 1 noname -0.3914 37 C26 -3.0423 10.8176 4.8350 C.3 1 noname 0.0423 38 H1 3.3081 4.1028 -2.1236 H 1 noname 0.0581 39 H2 1.6249 -0.5155 -2.9124 H 1 noname 0.0536 40 H3 1.6354 0.6824 -4.2289 H 1 noname 0.0536 41 H4 2.8152 -0.6504 -4.2289 H 1 noname 0.0536 42 H5 5.1671 1.7258 -1.6965 H 1 noname 0.0315 43 H6 5.6157 3.5542 -1.8381 H 1 noname 0.0315 44 H7 3.4288 3.6425 1.2573 H 1 noname 0.0462 45 H8 3.4084 1.7819 0.9375 H 1 noname 0.0462 46 H9 5.7106 2.1181 0.5629 H 1 noname 0.0614 47 H10 5.7018 4.1491 1.4418 H 1 noname 0.2104 48 H11 -3.2101 4.0867 -1.4349 H 1 noname 0.0632 49 H12 -2.6180 2.6871 -3.4752 H 1 noname 0.0492 50 H13 -1.2654 0.9424 -0.3633 H 1 noname 0.0459 51 H14 -2.7936 0.7270 -1.4507 H 1 noname 0.0459 52 H15 -3.8630 6.2007 -0.1951 H 1 noname 0.0645 53 H16 -2.7108 0.5500 -4.3604 H 1 noname 0.0582 54 H17 -1.0510 0.9765 -5.1524 H 1 noname 0.0582 55 H18 -0.0105 3.6113 -3.2615 H 1 noname 0.0247 56 H19 0.1112 2.5421 -4.6794 H 1 noname 0.0247 57 H20 -1.0494 3.8916 -4.6794 H 1 noname 0.0247 58 H21 0.0323 -0.3412 -1.8151 H 1 noname 0.0580 59 H22 -1.6176 -1.2579 -1.8581 H 1 noname 0.0580 60 H23 -0.2290 8.3964 1.3051 H 1 noname 0.0634 61 H24 -4.2935 7.0404 1.6093 H 1 noname 0.0630 62 H25 -4.8898 9.1055 2.8463 H 1 noname 0.0650 63 H26 -0.5637 10.8890 3.6880 H 1 noname 0.0615 64 H27 0.3460 10.3975 2.1084 H 1 noname 0.0615 65 H28 -1.1391 12.5906 2.6973 H 1 noname 0.2105 66 H29 -3.0168 9.7468 5.0370 H 1 noname 0.0535 67 H30 -2.1046 11.2705 5.1569 H 1 noname 0.0535 68 H31 -3.8705 11.2705 5.3800 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 6 9 1 9 10 7 1 10 8 11 2 11 8 12 1 12 9 10 1 13 10 13 1 14 11 14 1 15 12 15 2 16 14 16 2 17 14 17 1 18 15 18 1 19 15 17 1 20 16 19 1 21 17 20 2 22 21 18 1 23 18 22 1 24 19 23 1 25 19 24 2 26 20 24 1 27 21 25 1 28 21 26 1 29 22 27 1 30 23 28 2 31 23 29 1 32 25 30 1 33 27 30 1 34 28 31 1 35 29 32 2 36 31 33 2 37 31 34 1 38 32 33 1 39 33 35 1 40 34 36 1 41 35 37 1 42 4 38 1 43 5 39 1 44 5 40 1 45 5 41 1 46 7 42 1 47 7 43 1 48 9 44 1 49 9 45 1 50 10 46 1 51 13 47 1 52 20 48 1 53 21 49 1 54 22 50 1 55 22 51 1 56 24 52 1 57 25 53 1 58 25 54 1 59 26 55 1 60 26 56 1 61 26 57 1 62 27 58 1 63 27 59 1 64 28 60 1 65 29 61 1 66 32 62 1 67 34 63 1 68 34 64 1 69 36 65 1 70 37 66 1 71 37 67 1 72 37 68 1 @SUBSTRUCTURE 1 noname 1