@MOLECULE 109374082 45 44 1 SMALL USER_CHARGES @ATOM 1 O1 -4.5998 6.0049 -0.8442 O.3 1 noname 0.0000 2 O2 -2.4006 6.2954 -0.4547 O.2 1 noname 0.0000 3 O3 3.2733 -1.1996 0.1247 O.2 1 noname 0.0000 4 N1 -1.7077 3.8005 -0.4655 N.3 1 noname 0.0000 5 N2 1.6151 0.2976 -0.0804 N.3 1 noname 0.0000 6 C1 -1.4776 2.3572 -0.5008 C.3 1 noname 0.0000 7 C2 0.0065 2.0714 -0.2628 C.3 1 noname 0.0000 8 C3 -3.1259 4.0736 -0.6929 C.3 1 noname 0.0000 9 C4 -0.9136 4.4463 -1.5094 C.3 1 noname 0.0000 10 C5 -1.3139 4.3250 0.8412 C.3 1 noname 0.0000 11 C6 0.2474 0.5609 -0.2998 C.3 1 noname 0.0000 12 C7 -3.3557 5.5150 -0.6576 C.2 1 noname 0.0000 13 C8 1.1301 -2.0702 -0.2853 C.3 1 noname 0.0000 14 C9 1.1380 -2.9899 0.9375 C.3 1 noname 0.0000 15 C10 2.0607 -0.9661 -0.0698 C.2 1 noname 0.0000 16 C11 0.1628 -4.1470 0.7116 C.3 1 noname 0.0000 17 C12 0.1706 -5.0666 1.9344 C.3 1 noname 0.0000 18 C13 -0.8046 -6.2237 1.7086 C.3 1 noname 0.0000 19 H1 -2.0697 1.8757 0.2775 H 1 noname 0.0000 20 H2 -1.7712 1.9662 -1.4749 H 1 noname 0.0000 21 H3 0.3002 2.4624 0.7114 H 1 noname 0.0000 22 H4 0.5986 2.5529 -1.0411 H 1 noname 0.0000 23 H5 -3.7180 3.5921 0.0854 H 1 noname 0.0000 24 H6 -3.4195 3.6826 -1.6670 H 1 noname 0.0000 25 H7 -1.0852 5.5224 -1.4830 H 1 noname 0.0000 26 H8 -1.2072 4.0553 -2.4835 H 1 noname 0.0000 27 H9 0.1437 4.2427 -1.3398 H 1 noname 0.0000 28 H10 -1.4855 5.4011 0.8675 H 1 noname 0.0000 29 H11 -1.9060 3.8435 1.6194 H 1 noname 0.0000 30 H12 -0.2566 4.1214 1.0107 H 1 noname 0.0000 31 H13 -0.3447 0.0794 0.4785 H 1 noname 0.0000 32 H14 -0.0463 0.1699 -1.2739 H 1 noname 0.0000 33 H15 2.2334 1.0311 0.0627 H 1 noname 0.0000 34 H16 0.1257 -1.6747 -0.4359 H 1 noname 0.0000 35 H17 1.4342 -2.6349 -1.1666 H 1 noname 0.0000 36 H18 0.8339 -2.4252 1.8188 H 1 noname 0.0000 37 H19 2.1425 -3.3855 1.0881 H 1 noname 0.0000 38 H20 -0.8417 -3.7514 0.5610 H 1 noname 0.0000 39 H21 0.4668 -4.7117 -0.1697 H 1 noname 0.0000 40 H22 -0.1334 -4.5019 2.8157 H 1 noname 0.0000 41 H23 1.1751 -5.4622 2.0850 H 1 noname 0.0000 42 H24 -0.7990 -6.8789 2.5796 H 1 noname 0.0000 43 H25 -1.8091 -5.8281 1.5579 H 1 noname 0.0000 44 H26 -0.5005 -6.7884 0.8272 H 1 noname 0.0000 45 H27 -4.7227 6.8882 -1.2505 H 1 noname 0.0000 @BOND 1 1 12 1 2 1 45 1 3 2 12 2 4 3 15 2 5 4 6 1 6 4 8 1 7 4 9 1 8 4 10 1 9 5 11 1 10 5 15 1 11 5 33 1 12 6 7 1 13 6 19 1 14 6 20 1 15 7 11 1 16 7 21 1 17 7 22 1 18 8 12 1 19 8 23 1 20 8 24 1 21 9 25 1 22 9 26 1 23 9 27 1 24 10 28 1 25 10 29 1 26 10 30 1 27 11 31 1 28 11 32 1 29 13 14 1 30 13 15 1 31 13 34 1 32 13 35 1 33 14 16 1 34 14 36 1 35 14 37 1 36 16 17 1 37 16 38 1 38 16 39 1 39 17 18 1 40 17 40 1 41 17 41 1 42 18 42 1 43 18 43 1 44 18 44 1 @SUBSTRUCTURE 1 noname 1