@MOLECULE 76967803 48 49 1 SMALL USER_CHARGES @ATOM 1 O1 4.1723 3.2001 -3.8981 O.3 1 noname -0.3892 2 O2 3.8007 2.1104 -0.4076 O.3 1 noname -0.2665 3 O3 -0.0942 5.1861 -1.8945 O.3 1 noname -0.3323 4 O4 -0.4423 4.7964 1.5120 O.2 1 noname -0.2629 5 N1 6.8498 2.4662 -3.3127 N.3 1 noname -0.3093 6 N2 1.3370 3.8415 0.2602 N.3 1 noname -0.1222 7 C1 8.2056 2.7979 -2.8777 C.3 1 noname 0.0099 8 C2 5.8993 2.8233 -2.2608 C.3 1 noname 0.0241 9 C3 4.4805 2.4762 -2.7160 C.3 1 noname 0.0904 10 C4 9.2002 2.4242 -3.9786 C.3 1 noname -0.0474 11 C5 8.5377 2.0179 -1.6041 C.3 1 noname -0.0474 12 C6 8.2977 4.2988 -2.5952 C.3 1 noname -0.0474 13 C7 3.4859 2.8499 -1.6152 C.3 1 noname 0.0807 14 C8 3.0900 2.2150 0.7863 C.2 1 noname 0.0221 15 C9 1.9397 3.0079 1.1481 C.2 1 noname 0.0056 16 C10 3.6541 1.3634 1.7745 C.2 1 noname -0.0241 17 C11 1.4439 2.8905 2.4807 C.2 1 noname -0.0278 18 C12 3.1245 1.2770 3.0838 C.2 1 noname -0.0534 19 C13 2.0200 2.0448 3.4284 C.2 1 noname -0.0658 20 C14 0.2395 4.6518 0.4596 C.2 1 noname 0.1255 21 C15 -0.1953 5.4468 -0.5756 C.2 1 noname 0.0829 22 C16 -0.8170 6.6692 -0.3756 C.2 1 noname 0.0398 23 C17 -1.1660 7.1429 -1.6209 C.2 1 noname 0.0129 24 C18 -0.7142 6.2075 -2.5454 C.2 1 noname 0.0590 25 H1 6.7882 1.4636 -3.5014 H 1 noname 0.1228 26 H2 5.9650 3.8926 -2.0595 H 1 noname 0.0455 27 H3 6.1360 2.2676 -1.3534 H 1 noname 0.0455 28 H4 4.4149 1.4069 -2.9173 H 1 noname 0.0638 29 H5 10.2110 2.6715 -3.6543 H 1 noname 0.0249 30 H6 9.3085 4.5461 -2.2709 H 1 noname 0.0249 31 H7 7.5891 4.5650 -1.8110 H 1 noname 0.0249 32 H8 8.0611 4.8545 -3.5026 H 1 noname 0.0249 33 H9 9.5485 2.2652 -1.2797 H 1 noname 0.0249 34 H10 7.8291 2.2842 -0.8198 H 1 noname 0.0249 35 H11 8.4721 0.9487 -1.8053 H 1 noname 0.0249 36 H12 8.9636 2.9798 -4.8860 H 1 noname 0.0249 37 H13 9.1346 1.3549 -4.1798 H 1 noname 0.0249 38 H14 2.4751 2.6026 -1.9395 H 1 noname 0.0599 39 H15 3.5515 3.9192 -1.4139 H 1 noname 0.0599 40 H16 3.2635 2.9778 -4.1897 H 1 noname 0.2106 41 H17 4.4693 0.7865 1.5467 H 1 noname 0.0650 42 H18 0.6529 3.4004 2.8381 H 1 noname 0.0640 43 H19 1.7204 3.8874 -0.6137 H 1 noname 0.1376 44 H20 3.5572 0.6450 3.7792 H 1 noname 0.0623 45 H21 1.6336 1.9817 4.3847 H 1 noname 0.0623 46 H22 -0.9908 7.1232 0.5338 H 1 noname 0.0652 47 H23 -1.6773 8.0069 -1.7958 H 1 noname 0.0644 48 H24 -0.8440 6.2680 -3.5595 H 1 noname 0.0900 @BOND 1 9 1 1 2 1 40 1 3 2 13 1 4 2 14 1 5 3 21 1 6 3 24 1 7 4 20 2 8 5 7 1 9 5 8 1 10 5 25 1 11 6 15 1 12 6 20 1 13 6 43 1 14 7 10 1 15 7 11 1 16 7 12 1 17 8 9 1 18 8 26 1 19 8 27 1 20 9 13 1 21 9 28 1 22 10 29 1 23 10 36 1 24 10 37 1 25 11 33 1 26 11 34 1 27 11 35 1 28 12 30 1 29 12 31 1 30 12 32 1 31 13 38 1 32 13 39 1 33 14 15 1 34 14 16 2 35 15 17 2 36 16 18 1 37 16 41 1 38 17 19 1 39 17 42 1 40 18 19 2 41 18 44 1 42 19 45 1 43 20 21 1 44 21 22 2 45 22 23 1 46 22 46 1 47 23 24 2 48 23 47 1 49 24 48 1 @SUBSTRUCTURE 1 noname 1