@MOLECULE 72941560 49 48 1 SMALL USER_CHARGES @ATOM 1 O1 0.8847 0.4674 0.4661 O.2 1 noname -0.2940 2 O2 -2.8730 4.1365 0.1386 O.3 1 noname -0.3943 3 N1 -0.6639 1.3003 -0.9145 N.3 1 noname -0.0727 4 C1 -0.3842 -1.2265 -0.7355 C.3 1 noname 0.0508 5 C2 -1.5724 -1.5302 0.3375 C.3 1 noname -0.0326 6 C3 0.9089 -2.1480 -0.4187 C.3 1 noname -0.0326 7 C4 -0.9438 -1.3479 -2.2659 C.3 1 noname -0.0326 8 C5 -0.0004 0.2211 -0.4030 C.2 1 noname 0.0429 9 C6 -1.1853 -1.4180 1.8653 C.3 1 noname -0.0617 10 C7 -2.9125 -0.7263 0.1373 C.3 1 noname -0.0617 11 C8 -0.1124 -0.7355 -3.4219 C.3 1 noname -0.0617 12 C9 -1.4795 -2.7466 -2.6969 C.3 1 noname -0.0617 13 C10 2.1506 -1.7574 -1.2705 C.3 1 noname -0.0617 14 C11 0.7356 -3.6967 -0.4107 C.3 1 noname -0.0617 15 C12 -0.8607 2.6283 -0.3818 C.3 1 noname 0.0428 16 C13 -2.3818 2.9236 -0.4519 C.3 1 noname 0.0613 17 C14 -0.1413 3.5765 -1.3546 C.3 1 noname -0.0444 18 C15 -0.3965 2.9378 1.0555 C.3 1 noname -0.0444 19 H1 -1.7988 -0.6896 -2.3697 H 1 noname 0.0308 20 H2 1.2595 -1.9391 0.5843 H 1 noname 0.0308 21 H3 -1.9258 -2.5668 0.2662 H 1 noname 0.0308 22 H4 1.5606 -4.2129 0.0662 H 1 noname 0.0233 23 H5 -0.1640 -4.0240 0.0951 H 1 noname 0.0233 24 H6 0.7068 -4.0886 -1.4206 H 1 noname 0.0233 25 H7 3.0233 -2.2473 -0.9192 H 1 noname 0.0233 26 H8 1.9859 -1.9937 -2.3075 H 1 noname 0.0233 27 H9 2.3780 -0.6928 -1.2421 H 1 noname 0.0233 28 H10 -2.0222 -1.7128 2.5160 H 1 noname 0.0233 29 H11 -0.9076 -0.3950 2.1314 H 1 noname 0.0233 30 H12 -0.3546 -2.0858 2.1285 H 1 noname 0.0233 31 H13 -3.7033 -1.0510 0.8345 H 1 noname 0.0233 32 H14 -3.3384 -0.8511 -0.8702 H 1 noname 0.0233 33 H15 -2.7305 0.3301 0.3208 H 1 noname 0.0233 34 H16 -2.0439 -2.7412 -3.6206 H 1 noname 0.0233 35 H17 -2.1292 -3.1664 -1.9460 H 1 noname 0.0233 36 H18 -0.6709 -3.4509 -2.8599 H 1 noname 0.0233 37 H19 -0.6262 -0.9047 -4.3682 H 1 noname 0.0233 38 H20 0.0036 0.3359 -3.2581 H 1 noname 0.0233 39 H21 0.8699 -1.2069 -3.4524 H 1 noname 0.0233 40 H22 -1.1038 1.1307 -1.7670 H 1 noname 0.1316 41 H23 -2.9356 2.0744 -0.0515 H 1 noname 0.0582 42 H24 -2.6394 2.9438 -1.5108 H 1 noname 0.0582 43 H25 -0.2516 4.6042 -1.0085 H 1 noname 0.0250 44 H26 -0.5793 3.4787 -2.3480 H 1 noname 0.0250 45 H27 0.9169 3.3190 -1.3972 H 1 noname 0.0250 46 H28 -0.6201 3.9777 1.2936 H 1 noname 0.0250 47 H29 -0.9188 2.2846 1.7546 H 1 noname 0.0250 48 H30 0.6776 2.7698 1.1346 H 1 noname 0.0250 49 H31 -3.8443 4.1882 0.0187 H 1 noname 0.2101 @BOND 1 1 8 2 2 2 16 1 3 2 49 1 4 3 8 1 5 3 15 1 6 3 40 1 7 4 5 1 8 4 6 1 9 4 7 1 10 4 8 1 11 5 9 1 12 5 10 1 13 5 21 1 14 6 13 1 15 6 14 1 16 6 20 1 17 7 11 1 18 7 12 1 19 7 19 1 20 9 28 1 21 9 29 1 22 9 30 1 23 10 31 1 24 10 32 1 25 10 33 1 26 11 37 1 27 11 38 1 28 11 39 1 29 12 34 1 30 12 35 1 31 12 36 1 32 13 25 1 33 13 26 1 34 13 27 1 35 14 22 1 36 14 23 1 37 14 24 1 38 15 16 1 39 15 17 1 40 15 18 1 41 16 41 1 42 16 42 1 43 17 43 1 44 17 44 1 45 17 45 1 46 18 46 1 47 18 47 1 48 18 48 1 @SUBSTRUCTURE 1 noname 1