@MOLECULE 119026104 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0280 2.6915 2.8633 O.2 1 noname -0.2969 2 O2 -6.2021 -0.0211 3.4182 O.3 1 noname -0.2425 3 O3 -6.0949 -0.6758 1.1252 O.3 1 noname -0.2333 4 O4 -4.1601 0.3742 -0.7884 O.3 1 noname -0.2640 5 N1 -1.9724 5.8498 5.3798 N.3 1 noname -0.3028 6 C1 -0.6943 6.6115 5.5424 C.3 1 noname -0.0018 7 C2 -2.5819 5.2537 6.6341 C.3 1 noname -0.0018 8 C3 -2.1306 5.8043 8.0113 C.3 1 noname -0.0403 9 C4 0.2186 6.3442 6.7725 C.3 1 noname -0.0403 10 C5 -0.5949 6.0663 8.0684 C.3 1 noname -0.0509 11 C6 -1.6498 4.8240 4.3525 C.3 1 noname 0.0055 12 C7 -2.8295 4.2269 3.5646 C.3 1 noname 0.0236 13 C8 -2.2537 2.9265 2.9341 C.2 1 noname 0.0960 14 C9 -3.2745 1.9980 2.4290 C.2 1 noname -0.0108 15 C10 -4.2322 1.4545 3.3441 C.2 1 noname 0.0105 16 C11 -3.2412 1.6551 1.0440 C.2 1 noname 0.0097 17 C12 -5.1785 0.5653 2.7884 C.2 1 noname 0.0509 18 C13 -5.1249 0.2082 1.4311 C.2 1 noname 0.0710 19 C14 -4.1727 0.7339 0.5127 C.2 1 noname 0.0498 20 C15 -6.5864 -1.0027 2.4360 C.3 1 noname 0.1588 21 C16 -3.3224 -0.7599 -0.9578 C.3 1 noname 0.0424 22 H1 -0.8956 7.6799 5.4646 H 1 noname 0.0430 23 H2 -3.6689 5.2949 6.5649 H 1 noname 0.0430 24 H3 -2.2774 4.2072 6.6145 H 1 noname 0.0430 25 H4 -0.0801 6.3935 4.6686 H 1 noname 0.0430 26 H5 -2.6652 6.7297 8.2255 H 1 noname 0.0279 27 H6 -2.4269 5.1207 8.8069 H 1 noname 0.0279 28 H7 0.8704 5.4960 6.5638 H 1 noname 0.0279 29 H8 0.8968 7.1835 6.9270 H 1 noname 0.0279 30 H9 -0.3862 6.8447 8.8024 H 1 noname 0.0267 31 H10 -0.1414 5.1589 8.4673 H 1 noname 0.0267 32 H11 -1.0744 4.0195 4.8105 H 1 noname 0.0435 33 H12 -0.9773 5.2725 3.6212 H 1 noname 0.0435 34 H13 -3.6343 3.9711 4.2538 H 1 noname 0.0363 35 H14 -3.2713 4.8974 2.8275 H 1 noname 0.0363 36 H15 -4.2312 1.6944 4.3355 H 1 noname 0.0658 37 H16 -2.5413 2.0772 0.4339 H 1 noname 0.0658 38 H17 -7.6732 -1.0818 2.4072 H 1 noname 0.0892 39 H18 -6.1149 -1.9418 2.7257 H 1 noname 0.0892 40 H19 -3.3122 -1.0503 -2.0083 H 1 noname 0.0535 41 H20 -3.7026 -1.5855 -0.3563 H 1 noname 0.0535 42 H21 -2.3095 -0.5143 -0.6389 H 1 noname 0.0535 @BOND 1 1 13 2 2 2 17 1 3 2 20 1 4 3 18 1 5 3 20 1 6 4 19 1 7 4 21 1 8 5 6 1 9 5 7 1 10 5 11 1 11 6 9 1 12 6 22 1 13 6 25 1 14 7 8 1 15 7 23 1 16 7 24 1 17 8 10 1 18 8 26 1 19 8 27 1 20 9 10 1 21 9 28 1 22 9 29 1 23 10 30 1 24 10 31 1 25 11 12 1 26 11 32 1 27 11 33 1 28 12 13 1 29 12 34 1 30 12 35 1 31 13 14 1 32 14 15 2 33 14 16 1 34 15 17 1 35 15 36 1 36 16 19 2 37 16 37 1 38 17 18 2 39 18 19 1 40 20 38 1 41 20 39 1 42 21 40 1 43 21 41 1 44 21 42 1 @SUBSTRUCTURE 1 noname 1