@MOLECULE 72941842 40 40 1 SMALL USER_CHARGES @ATOM 1 S1 -4.9583 -2.3340 3.9209 S 1 noname 0.0270 2 O1 -1.5805 -8.6869 -1.5700 O.3 1 noname -0.1978 3 O2 -7.2126 -5.2686 0.3138 O.2 1 noname -0.2964 4 O3 -5.3469 -2.6726 5.5303 O.3 1 noname -0.1454 5 O4 -3.6539 -1.4261 3.8703 O.2 1 noname -0.1606 6 O5 -6.1676 -1.5629 3.2345 O.2 1 noname -0.1606 7 O6 -1.6869 -6.9058 -0.1957 O.2 1 noname -0.2531 8 N1 -5.7461 -5.7138 1.9523 N.3 1 noname -0.0791 9 N2 -3.5345 -8.1590 -0.4166 N.3 1 noname -0.0378 10 C1 -5.9861 -4.5074 2.6417 C.3 1 noname 0.0213 11 C2 -5.4518 -6.7246 -0.2330 C.3 1 noname 0.0343 12 C3 -4.6519 -3.8740 3.0408 C.3 1 noname 0.0951 13 C4 -4.2393 -7.3283 0.4786 C.3 1 noname 0.0132 14 C5 -6.1816 -5.8644 0.6940 C.2 1 noname 0.0382 15 C6 -2.2553 -7.8916 -0.7129 C.2 1 noname 0.0482 16 C7 -2.2263 -9.8068 -2.1576 C.3 1 noname 0.0828 17 C8 -1.2917 -10.5002 -3.0393 C.2 1 noname -0.0434 18 C9 -0.1110 -11.0244 -2.5263 C.2 1 noname -0.0497 19 C10 -1.5827 -10.6362 -4.3917 C.2 1 noname -0.0497 20 C11 0.7788 -11.6846 -3.3657 C.2 1 noname -0.0585 21 C12 -0.6929 -11.2963 -5.2310 C.2 1 noname -0.0585 22 C13 0.4878 -11.8205 -4.7181 C.2 1 noname -0.0611 23 H1 -6.5738 -4.7112 3.5368 H 1 noname 0.0446 24 H2 -6.5346 -3.8224 1.9951 H 1 noname 0.0446 25 H3 -6.1064 -7.5249 -0.5779 H 1 noname 0.0374 26 H4 -5.1161 -6.1362 -1.0869 H 1 noname 0.0374 27 H5 -4.1034 -4.5590 3.6874 H 1 noname 0.0501 28 H6 -4.0642 -3.6702 2.1457 H 1 noname 0.0501 29 H7 -4.5750 -7.9167 1.3325 H 1 noname 0.0438 30 H8 -3.5847 -6.5280 0.8236 H 1 noname 0.0438 31 H9 -5.2658 -6.4346 2.3889 H 1 noname 0.1310 32 H10 -3.9756 -8.9240 -0.8180 H 1 noname 0.1334 33 H11 -3.0871 -9.4685 -2.7344 H 1 noname 0.0625 34 H12 -2.5589 -10.4870 -1.3736 H 1 noname 0.0625 35 H13 0.1025 -10.9246 -1.5339 H 1 noname 0.0626 36 H14 -2.4491 -10.2515 -4.7681 H 1 noname 0.0626 37 H15 1.6452 -12.0692 -2.9892 H 1 noname 0.0622 38 H16 -0.9064 -11.3961 -6.2234 H 1 noname 0.0622 39 H17 1.1408 -12.3050 -5.3340 H 1 noname 0.0622 40 H18 -5.4284 -1.8336 6.0302 H 1 noname 0.2384 @BOND 1 1 4 1 2 1 5 2 3 1 6 2 4 1 12 1 5 2 15 1 6 2 16 1 7 3 14 2 8 4 40 1 9 7 15 2 10 8 10 1 11 8 14 1 12 8 31 1 13 9 13 1 14 9 15 1 15 9 32 1 16 10 12 1 17 10 23 1 18 10 24 1 19 11 13 1 20 11 14 1 21 11 25 1 22 11 26 1 23 12 27 1 24 12 28 1 25 13 29 1 26 13 30 1 27 16 17 1 28 16 33 1 29 16 34 1 30 17 18 2 31 17 19 1 32 18 20 1 33 18 35 1 34 19 21 2 35 19 36 1 36 20 22 2 37 20 37 1 38 21 22 1 39 21 38 1 40 22 39 1 @SUBSTRUCTURE 1 noname 1