@MOLECULE 50314367 67 72 1 SMALL USER_CHARGES @ATOM 1 O1 2.0948 -1.1819 0.1256 O.2 1 noname -0.2789 2 C1 1.4046 -0.1547 -0.0502 C.2 1 noname 0.1111 3 C2 0.2124 0.3091 0.6226 C.2 1 noname 0.0421 4 C3 1.5530 0.9309 -0.9861 C.2 1 noname 0.0603 5 C4 -0.4317 -0.2498 1.7623 C.2 1 noname 0.0474 6 C5 -0.2379 1.4880 -0.0094 C.2 1 noname 0.0508 7 O2 0.5314 1.8103 -1.0830 O.3 1 noname -0.1827 8 C6 2.6975 0.9878 -1.6776 C.2 1 noname 0.0300 9 O3 -0.0017 -1.3939 2.3357 O.3 1 noname -0.2765 10 C7 -1.5583 0.4687 2.2640 C.2 1 noname -0.0267 11 C8 -1.3606 2.2130 0.4919 C.2 1 noname -0.0239 12 C9 3.2107 1.8918 -2.5863 C.2 1 noname -0.0127 13 C10 -2.0102 1.6800 1.6477 C.2 1 noname -0.0231 14 C11 4.2844 1.7364 -3.4848 C.2 1 noname 0.0016 15 C12 2.7719 3.2220 -2.6584 C.2 1 noname -0.0965 16 C13 5.1422 0.6564 -3.9961 C.2 1 noname -0.0119 17 C14 4.4827 3.0496 -3.9498 C.2 1 noname 0.0709 18 N1 3.5639 3.9096 -3.4875 N.3 1 noname -0.0294 19 C15 4.9580 -0.7880 -3.7793 C.2 1 noname -0.0232 20 C16 6.2190 1.0769 -4.8462 C.2 1 noname -0.0433 21 N2 5.5126 3.3625 -4.7762 N.2 1 noname -0.2539 22 C17 3.4540 5.2771 -3.8131 C.3 1 noname -0.0603 23 C18 5.9829 -1.8103 -3.9643 C.2 1 noname -0.0303 24 C19 3.6530 -1.2213 -3.3796 C.2 1 noname -0.0303 25 C20 6.4023 2.4260 -5.2253 C.2 1 noname -0.0033 26 C21 5.7394 -3.1702 -3.6032 C.2 1 noname -0.0128 27 C22 3.3751 -2.5571 -3.0097 C.2 1 noname -0.0128 28 C23 4.4586 -3.4821 -3.0604 C.2 1 noname -0.0083 29 C24 4.3219 -4.8247 -2.5088 C.2 1 noname 0.0154 30 O4 4.8126 -5.8058 -3.1081 O.2 1 noname -0.2949 31 N3 3.5904 -5.0170 -1.2216 N.3 1 noname -0.0662 32 C25 3.1976 -6.3873 -0.9235 C.3 1 noname 0.0189 33 C26 3.3841 -4.0480 -0.1379 C.3 1 noname 0.0189 34 C27 1.6482 -6.3418 -1.0182 C.3 1 noname 0.0117 35 C28 1.8278 -3.9411 -0.0460 C.3 1 noname 0.0117 36 N4 0.9871 -5.1399 -0.4053 N.3 1 noname -0.2984 37 C29 -0.1309 -4.7165 -1.2470 C.3 1 noname 0.0216 38 C30 -1.1459 -5.8559 -1.3579 C.3 1 noname 0.0559 39 O5 -2.2317 -5.4447 -2.1754 O.3 1 noname -0.3949 40 H1 3.3355 0.1316 -1.4582 H 1 noname 0.0658 41 H2 -0.0350 -1.3052 3.2910 H 1 noname 0.2182 42 H3 -2.0852 0.0839 3.1372 H 1 noname 0.0650 43 H4 -1.7057 3.1302 0.0146 H 1 noname 0.0650 44 H5 -2.8668 2.2075 2.0673 H 1 noname 0.0624 45 H6 1.9235 3.6649 -2.1367 H 1 noname 0.0798 46 H7 6.9288 0.3393 -5.2204 H 1 noname 0.0645 47 H8 3.4067 5.8660 -2.8971 H 1 noname 0.0436 48 H9 4.3223 5.5825 -4.3969 H 1 noname 0.0436 49 H10 2.5481 5.4399 -4.3969 H 1 noname 0.0436 50 H11 6.9555 -1.5515 -4.3830 H 1 noname 0.0629 51 H12 2.8343 -0.5020 -3.3559 H 1 noname 0.0629 52 H13 7.2279 2.7433 -5.8624 H 1 noname 0.0840 53 H14 6.5003 -3.9391 -3.7366 H 1 noname 0.0630 54 H15 2.3745 -2.8592 -2.7006 H 1 noname 0.0630 55 H16 3.5845 -7.0140 -1.7270 H 1 noname 0.0449 56 H17 3.4848 -6.5860 0.1090 H 1 noname 0.0449 57 H18 3.7632 -4.5034 0.7770 H 1 noname 0.0449 58 H19 3.7860 -3.0939 -0.4789 H 1 noname 0.0449 59 H20 1.4133 -6.2752 -2.0805 H 1 noname 0.0444 60 H21 1.2858 -7.1861 -0.4318 H 1 noname 0.0444 61 H22 1.6100 -3.7756 1.0091 H 1 noname 0.0444 62 H23 1.5443 -3.1918 -0.7851 H 1 noname 0.0444 63 H24 -0.6136 -3.8967 -0.7150 H 1 noname 0.0454 64 H25 0.2870 -4.5506 -2.2400 H 1 noname 0.0454 65 H26 -0.6730 -6.6784 -1.8946 H 1 noname 0.0576 66 H27 -1.5736 -6.0245 -0.3696 H 1 noname 0.0576 67 H28 -2.9637 -5.1674 -1.6196 H 1 noname 0.2100 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 12 15 2 17 14 16 2 18 14 17 1 19 15 18 1 20 16 19 1 21 16 20 1 22 17 21 2 23 17 18 1 24 18 22 1 25 19 23 2 26 19 24 1 27 20 25 2 28 21 25 1 29 23 26 1 30 24 27 2 31 26 28 2 32 27 28 1 33 28 29 1 34 29 30 2 35 29 31 1 36 31 32 1 37 31 33 1 38 32 34 1 39 33 35 1 40 34 36 1 41 35 36 1 42 36 37 1 43 37 38 1 44 38 39 1 45 8 40 1 46 9 41 1 47 10 42 1 48 11 43 1 49 13 44 1 50 15 45 1 51 20 46 1 52 22 47 1 53 22 48 1 54 22 49 1 55 23 50 1 56 24 51 1 57 25 52 1 58 26 53 1 59 27 54 1 60 32 55 1 61 32 56 1 62 33 57 1 63 33 58 1 64 34 59 1 65 34 60 1 66 35 61 1 67 35 62 1 68 37 63 1 69 37 64 1 70 38 65 1 71 38 66 1 72 39 67 1 @SUBSTRUCTURE 1 noname 1