@MOLECULE 71315833 41 42 1 SMALL USER_CHARGES @ATOM 1 S1 -0.5767 0.3289 0.2583 S.3 1 noname -0.1831 2 O1 4.8365 5.5742 0.1210 O.2 1 noname -0.2900 3 O2 4.6794 0.7173 -2.3202 O.3 1 noname -0.1805 4 O3 3.6164 2.2745 1.3123 O.2 1 noname -0.2787 5 O4 7.8927 -0.9572 -2.0483 O.3 1 noname -0.2090 6 O5 7.0382 0.6621 -3.3599 O.2 1 noname -0.2432 7 N1 6.9867 4.8917 -0.5900 N.3 1 noname -0.0707 8 N2 5.0897 2.6292 -0.3773 N.3 1 noname -0.0545 9 N3 3.5161 0.7074 -1.7682 N.2 1 noname -0.1570 10 N4 1.0149 2.2708 0.1148 N.2 1 noname -0.2161 11 N5 -1.0828 2.9492 1.0145 N.3 1 noname -0.0904 12 C1 7.4470 3.5918 -0.2458 C.3 1 noname 0.0355 13 C2 6.0204 3.3950 0.3897 C.3 1 noname 0.1035 14 C3 5.8062 4.7849 -0.0014 C.2 1 noname 0.0482 15 C4 8.6559 3.6005 0.7261 C.3 1 noname -0.0473 16 C5 3.9212 2.1137 0.0957 C.2 1 noname 0.0702 17 C6 3.0856 1.3442 -0.7111 C.2 1 noname 0.1161 18 C7 5.5893 -0.2323 -1.7413 C.3 1 noname 0.1776 19 C8 1.7387 1.2076 -0.3665 C.2 1 noname 0.0598 20 C9 5.0183 -1.6436 -1.8930 C.3 1 noname -0.0236 21 C10 5.7801 0.0838 -0.2566 C.3 1 noname -0.0236 22 C11 6.8767 -0.1521 -2.4253 C.2 1 noname 0.1528 23 C12 1.0193 -0.0048 -0.3858 C.2 1 noname 0.0501 24 C13 -0.2509 2.0340 0.5121 C.2 1 noname 0.0986 25 H1 7.6459 2.9652 -1.1204 H 1 noname 0.0488 26 H2 5.9997 3.2374 1.4766 H 1 noname 0.0583 27 H3 7.3840 5.6024 -1.1117 H 1 noname 0.1314 28 H4 8.9535 2.5750 0.9450 H 1 noname 0.0247 29 H5 8.3744 4.1026 1.6517 H 1 noname 0.0247 30 H6 9.4894 4.1301 0.2645 H 1 noname 0.0247 31 H7 5.2909 2.4891 -1.3245 H 1 noname 0.1323 32 H8 6.4703 -0.6365 0.1825 H 1 noname 0.0266 33 H9 4.8189 0.0239 0.2541 H 1 noname 0.0266 34 H10 6.1869 1.0893 -0.1485 H 1 noname 0.0266 35 H11 5.7085 -2.3640 -1.4539 H 1 noname 0.0266 36 H12 4.0572 -1.7035 -1.3824 H 1 noname 0.0266 37 H13 4.8824 -1.8689 -2.9508 H 1 noname 0.0266 38 H14 1.3498 -0.9278 -0.6680 H 1 noname 0.0764 39 H15 8.8198 -0.6563 -2.1496 H 1 noname 0.2214 40 H16 -1.9307 2.5310 1.2316 H 1 noname 0.1266 41 H17 -1.2262 3.6501 0.3594 H 1 noname 0.1266 @BOND 1 1 23 1 2 1 24 1 3 2 14 2 4 3 9 1 5 3 18 1 6 4 16 2 7 5 22 1 8 5 39 1 9 6 22 2 10 7 12 1 11 7 14 1 12 7 27 1 13 13 8 1 14 8 16 1 15 8 31 1 16 9 17 2 17 10 19 1 18 10 24 2 19 11 24 1 20 11 40 1 21 11 41 1 22 12 13 1 23 12 15 1 24 12 25 1 25 13 14 1 26 13 26 1 27 15 28 1 28 15 29 1 29 15 30 1 30 16 17 1 31 17 19 1 32 18 20 1 33 18 21 1 34 18 22 1 35 19 23 2 36 20 35 1 37 20 36 1 38 20 37 1 39 21 32 1 40 21 33 1 41 21 34 1 42 23 38 1 @SUBSTRUCTURE 1 noname 1