@MOLECULE 72941525 39 40 1 SMALL USER_CHARGES @ATOM 1 O1 5.0208 -1.0162 -0.4365 O.2 1 noname -0.2986 2 O2 6.3834 -4.4729 -2.1511 O.2 1 noname -0.2986 3 N1 2.9085 -2.3920 -1.7806 N.3 1 noname -0.1615 4 N2 3.8107 -5.0585 -1.5082 N.3 1 noname -0.1634 5 C1 2.1203 -3.5034 -2.1911 C.3 1 noname 0.0208 6 C2 2.4453 -4.7507 -1.3750 C.3 1 noname 0.0150 7 C3 0.6217 -3.3639 -1.8832 C.3 1 noname -0.0482 8 C4 2.7834 -1.2006 -2.3395 C.2 1 noname -0.0993 9 C5 4.2714 -6.2384 -1.1806 C.2 1 noname -0.1000 10 C6 3.4109 -0.0885 -1.9689 C.2 1 noname 0.0109 11 C7 5.5606 -6.5880 -1.3142 C.2 1 noname 0.0107 12 C8 4.3913 -0.0267 -0.8694 C.2 1 noname 0.0731 13 C9 2.9696 1.0463 -2.5807 C.2 1 noname -0.0234 14 C10 6.6085 -5.6497 -1.7947 C.2 1 noname 0.0731 15 C11 5.8408 -7.8624 -0.9103 C.2 1 noname -0.0235 16 C12 4.5394 1.3325 -0.3450 C.2 1 noname 0.0250 17 C13 3.2075 2.2669 -2.0641 C.2 1 noname -0.0483 18 C14 7.9323 -6.2663 -1.8008 C.2 1 noname 0.0250 19 C15 7.0950 -8.3311 -0.9014 C.2 1 noname -0.0483 20 C16 3.9495 2.3959 -0.9263 C.2 1 noname -0.0332 21 C17 8.1197 -7.5291 -1.3729 C.2 1 noname -0.0332 22 H1 2.2873 -3.6943 -3.2606 H 1 noname 0.0478 23 H2 1.8473 -5.5873 -1.7364 H 1 noname 0.0447 24 H3 2.2409 -4.5923 -0.3162 H 1 noname 0.0447 25 H4 0.0954 -4.2537 -2.2288 H 1 noname 0.0247 26 H5 0.2259 -2.4863 -2.3944 H 1 noname 0.0247 27 H6 0.4804 -3.2528 -0.8082 H 1 noname 0.0247 28 H7 2.8639 -2.3028 -0.8157 H 1 noname 0.1279 29 H8 4.3408 -4.3723 -1.0734 H 1 noname 0.1276 30 H9 2.1629 -1.1296 -3.1076 H 1 noname 0.0757 31 H10 3.6380 -6.9063 -0.8162 H 1 noname 0.0756 32 H11 2.4610 0.9715 -3.4268 H 1 noname 0.0630 33 H12 5.1011 -8.4518 -0.6180 H 1 noname 0.0630 34 H13 5.0917 1.4753 0.4641 H 1 noname 0.0663 35 H14 2.8435 3.0720 -2.5106 H 1 noname 0.0622 36 H15 8.7082 -5.7448 -2.1264 H 1 noname 0.0663 37 H16 7.2871 -9.2409 -0.5616 H 1 noname 0.0622 38 H17 4.0570 3.2914 -0.5182 H 1 noname 0.0624 39 H18 9.0363 -7.9025 -1.3966 H 1 noname 0.0624 @BOND 1 1 12 2 2 2 14 2 3 5 3 1 4 3 8 1 5 3 28 1 6 4 6 1 7 4 9 1 8 4 29 1 9 5 6 1 10 5 7 1 11 5 22 1 12 6 23 1 13 6 24 1 14 7 25 1 15 7 26 1 16 7 27 1 17 8 10 2 18 8 30 1 19 9 11 2 20 9 31 1 21 10 12 1 22 10 13 1 23 11 14 1 24 11 15 1 25 12 16 1 26 13 17 2 27 13 32 1 28 14 18 1 29 15 19 2 30 15 33 1 31 16 20 2 32 16 34 1 33 17 20 1 34 17 35 1 35 18 21 2 36 18 36 1 37 19 21 1 38 19 37 1 39 20 38 1 40 21 39 1 @SUBSTRUCTURE 1 noname 1