@MOLECULE 76971004 45 46 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4138 -1.5895 0.3473 O.3 1 noname -0.2626 2 O2 -0.1960 -4.7705 -1.4240 O.3 1 noname -0.3892 3 O3 0.3970 0.5227 -1.3340 O.3 1 noname -0.1429 4 O4 1.9294 1.4185 -2.7615 O.2 1 noname -0.2567 5 N1 0.7754 -5.5554 1.1237 N.3 1 noname -0.3093 6 C1 0.5700 -6.1127 2.4596 C.3 1 noname 0.0099 7 C2 -0.0749 -4.3788 0.9504 C.3 1 noname 0.0241 8 C3 0.1401 -3.7957 -0.4477 C.3 1 noname 0.0904 9 C4 1.4599 -7.3440 2.6410 C.3 1 noname -0.0474 10 C5 0.9321 -5.0623 3.5116 C.3 1 noname -0.0474 11 C6 -0.8969 -6.5149 2.6244 C.3 1 noname -0.0474 12 C7 -0.7498 -2.5644 -0.6290 C.3 1 noname 0.0807 13 C8 -1.1990 -0.5031 0.1872 C.2 1 noname 0.0302 14 C9 -0.8068 0.5685 -0.6614 C.2 1 noname 0.0368 15 C10 -1.6611 1.7234 -0.8421 C.2 1 noname -0.0008 16 C11 -2.9180 1.8166 -0.1775 C.2 1 noname -0.0495 17 C12 -2.4483 -0.3916 0.8629 C.2 1 noname -0.0234 18 C13 -3.2902 0.7424 0.6868 C.2 1 noname -0.0575 19 C14 -1.2173 2.7541 -1.7059 C.2 1 noname 0.0069 20 C15 -3.7936 2.9684 -0.3731 C.3 1 noname 0.0005 21 C16 0.0227 2.6658 -2.3784 C.2 1 noname 0.0669 22 C17 0.8293 1.5220 -2.1771 C.2 1 noname 0.1124 23 H1 1.7553 -5.2868 1.0136 H 1 noname 0.1228 24 H2 -1.1200 -4.6654 1.0678 H 1 noname 0.0455 25 H3 0.1831 -3.6306 1.6998 H 1 noname 0.0455 26 H4 1.1852 -3.5091 -0.5651 H 1 noname 0.0638 27 H5 1.3068 -7.7594 3.6370 H 1 noname 0.0249 28 H6 1.2020 -8.0923 1.8916 H 1 noname 0.0249 29 H7 2.5050 -7.0574 2.5236 H 1 noname 0.0249 30 H8 0.7790 -5.4778 4.5076 H 1 noname 0.0249 31 H9 0.2981 -4.1851 3.3824 H 1 noname 0.0249 32 H10 1.9772 -4.7758 3.3942 H 1 noname 0.0249 33 H11 -1.0501 -6.9303 3.6204 H 1 noname 0.0249 34 H12 -1.5309 -5.6377 2.4952 H 1 noname 0.0249 35 H13 -1.1549 -7.2632 1.8750 H 1 noname 0.0249 36 H14 -1.7949 -2.8509 -0.5116 H 1 noname 0.0599 37 H15 -0.5967 -2.1489 -1.6250 H 1 noname 0.0599 38 H16 -0.0583 -4.3970 -2.3195 H 1 noname 0.2106 39 H17 -2.7461 -1.1414 1.4870 H 1 noname 0.0651 40 H18 -4.1773 0.7888 1.1881 H 1 noname 0.0626 41 H19 -1.8042 3.5766 -1.8455 H 1 noname 0.0632 42 H20 -4.7468 2.6347 -0.7832 H 1 noname 0.0280 43 H21 -3.9628 3.4628 0.5835 H 1 noname 0.0280 44 H22 -3.3250 3.6676 -1.0656 H 1 noname 0.0280 45 H23 0.3305 3.4148 -2.9987 H 1 noname 0.0686 @BOND 1 1 12 1 2 1 13 1 3 8 2 1 4 2 38 1 5 3 14 1 6 3 22 1 7 4 22 2 8 5 6 1 9 5 7 1 10 5 23 1 11 6 9 1 12 6 10 1 13 6 11 1 14 7 8 1 15 7 24 1 16 7 25 1 17 8 12 1 18 8 26 1 19 9 27 1 20 9 28 1 21 9 29 1 22 10 30 1 23 10 31 1 24 10 32 1 25 11 33 1 26 11 34 1 27 11 35 1 28 12 36 1 29 12 37 1 30 13 14 2 31 13 17 1 32 14 15 1 33 15 16 2 34 15 19 1 35 16 18 1 36 16 20 1 37 17 18 2 38 17 39 1 39 18 40 1 40 19 21 2 41 19 41 1 42 20 42 1 43 20 43 1 44 20 44 1 45 21 22 1 46 21 45 1 @SUBSTRUCTURE 1 noname 1