@MOLECULE 119026150 41 41 1 SMALL USER_CHARGES @ATOM 1 O1 1.2377 -7.5841 -3.5021 O.3 1 noname -0.2738 2 O2 2.3932 -4.5959 -1.6897 O.3 1 noname -0.3892 3 O3 4.5658 -13.3110 -7.1852 O.2 1 noname -0.2773 4 N1 -0.3580 -4.8466 -0.7944 N.3 1 noname -0.3118 5 N2 3.9473 -11.9084 -5.5284 N.3 1 noname -0.1428 6 C1 0.4352 -5.9589 -1.3195 C.3 1 noname 0.0239 7 C2 1.4818 -5.4810 -2.3268 C.3 1 noname 0.0904 8 C3 -1.3881 -5.2788 0.1814 C.3 1 noname 0.0012 9 C4 2.2139 -6.7093 -2.8849 C.3 1 noname 0.0806 10 C5 -2.0905 -4.0215 0.7414 C.3 1 noname -0.0500 11 C6 -2.4412 -6.2407 -0.4480 C.3 1 noname -0.0500 12 C7 1.8637 -8.6849 -3.9556 C.2 1 noname -0.0004 13 C8 2.4408 -8.5999 -5.2312 C.2 1 noname -0.0226 14 C9 2.0429 -9.8392 -3.1564 C.2 1 noname -0.0226 15 C10 3.3806 -10.8265 -4.9526 C.2 1 noname -0.0335 16 C11 3.3099 -9.5990 -5.6537 C.2 1 noname -0.0262 17 C12 2.7877 -10.9121 -3.6612 C.2 1 noname -0.0262 18 C13 3.8986 -12.3106 -6.8507 C.2 1 noname 0.1269 19 C14 3.0901 -11.7371 -7.9560 C.3 1 noname 0.0098 20 H1 0.9228 -6.5062 -0.5130 H 1 noname 0.0455 21 H2 -0.2272 -6.6227 -1.8622 H 1 noname 0.0455 22 H3 0.9925 -4.9589 -3.1553 H 1 noname 0.0638 23 H4 -0.8834 -5.7725 1.0187 H 1 noname 0.0459 24 H5 0.2939 -4.2170 -0.3167 H 1 noname 0.1225 25 H6 2.7255 -7.2224 -2.0628 H 1 noname 0.0599 26 H7 2.9707 -6.3771 -3.6045 H 1 noname 0.0599 27 H8 -3.2198 -6.4817 0.2757 H 1 noname 0.0246 28 H9 -2.8945 -5.7557 -1.3102 H 1 noname 0.0246 29 H10 -2.8376 -4.3133 1.4808 H 1 noname 0.0246 30 H11 -2.5896 -3.4750 -0.0599 H 1 noname 0.0246 31 H12 -1.3801 -3.3479 1.2283 H 1 noname 0.0246 32 H13 -1.9963 -7.1790 -0.7835 H 1 noname 0.0246 33 H14 3.0272 -4.3528 -2.3965 H 1 noname 0.2106 34 H15 2.2756 -7.7676 -5.8102 H 1 noname 0.0650 35 H16 1.6429 -9.8767 -2.2017 H 1 noname 0.0650 36 H17 3.8584 -9.4679 -6.5106 H 1 noname 0.0640 37 H18 2.8568 -11.7834 -3.1077 H 1 noname 0.0640 38 H19 4.3768 -12.5475 -4.9400 H 1 noname 0.1370 39 H20 2.2576 -11.1227 -7.6012 H 1 noname 0.0324 40 H21 2.7060 -12.5432 -8.5813 H 1 noname 0.0324 41 H22 3.7530 -11.1727 -8.6118 H 1 noname 0.0324 @BOND 1 1 9 1 2 1 12 1 3 7 2 1 4 2 33 1 5 3 18 2 6 4 6 1 7 4 8 1 8 4 24 1 9 5 15 1 10 5 18 1 11 5 38 1 12 6 7 1 13 6 20 1 14 6 21 1 15 7 9 1 16 7 22 1 17 8 10 1 18 8 11 1 19 8 23 1 20 9 25 1 21 9 26 1 22 10 29 1 23 10 30 1 24 10 31 1 25 11 27 1 26 11 28 1 27 11 32 1 28 12 13 2 29 12 14 1 30 13 16 1 31 13 34 1 32 14 17 2 33 14 35 1 34 15 16 2 35 15 17 1 36 16 36 1 37 17 37 1 38 18 19 1 39 19 39 1 40 19 40 1 41 19 41 1 @SUBSTRUCTURE 1 noname 1