@MOLECULE 91827258 45 46 1 SMALL USER_CHARGES @ATOM 1 O1 2.2996 4.9897 0.3171 O.2 1 noname -0.2917 2 O2 0.1717 6.1951 1.0337 O.3 1 noname -0.2770 3 O3 2.9317 7.5625 -2.5768 O.3 1 noname -0.2770 4 O4 -2.2269 14.2456 -0.8700 O.3 1 noname -0.2772 5 C1 2.2390 3.6368 -3.9764 C.3 1 noname -0.0467 6 C2 1.6687 4.2214 -2.6826 C.3 1 noname -0.0437 7 C3 2.7394 5.0664 -1.9894 C.3 1 noname 0.0112 8 C4 1.1684 2.7918 -4.6696 C.3 1 noname -0.0627 9 C5 2.6701 4.7748 -4.9037 C.3 1 noname -0.0627 10 C6 2.1951 5.6242 -0.7548 C.2 1 noname 0.1162 11 C7 1.5608 6.8610 -0.7713 C.2 1 noname 0.0267 12 C8 0.5436 7.1325 0.1362 C.2 1 noname 0.0451 13 C9 1.9437 7.8262 -1.6954 C.2 1 noname 0.0451 14 C10 0.2922 9.3344 -0.8044 C.2 1 noname -0.0081 15 C11 -0.0908 8.3692 0.1197 C.2 1 noname -0.0243 16 C12 1.3094 9.0629 -1.7119 C.2 1 noname -0.0243 17 C13 -0.3422 10.5711 -0.8209 C.2 1 noname -0.0517 18 C14 0.0408 11.5363 -1.7450 C.2 1 noname -0.0347 19 C15 -1.3594 10.8426 0.0866 C.2 1 noname -0.0347 20 C16 -0.5936 12.7730 -1.7615 C.2 1 noname -0.0260 21 C17 -1.9937 12.0793 0.0701 C.2 1 noname -0.0260 22 C18 -1.6108 13.0445 -0.8540 C.2 1 noname 0.0038 23 C19 -3.3445 14.1927 -1.7444 C.3 1 noname 0.0423 24 H1 3.1010 3.0115 -3.7436 H 1 noname 0.0297 25 H2 0.8068 4.8466 -2.9154 H 1 noname 0.0274 26 H3 1.3616 3.4106 -2.0220 H 1 noname 0.0274 27 H4 3.0464 5.8772 -2.6500 H 1 noname 0.0350 28 H5 3.6013 4.4412 -1.7566 H 1 noname 0.0350 29 H6 1.5747 2.3753 -5.5914 H 1 noname 0.0233 30 H7 0.3064 3.4170 -4.9024 H 1 noname 0.0233 31 H8 3.0764 4.3583 -5.8255 H 1 noname 0.0233 32 H9 1.8081 5.4001 -5.1365 H 1 noname 0.0233 33 H10 3.4328 5.3768 -4.4099 H 1 noname 0.0233 34 H11 0.8613 1.9810 -4.0090 H 1 noname 0.0233 35 H12 -0.8372 8.5684 0.7856 H 1 noname 0.0656 36 H13 1.5904 9.7711 -2.3900 H 1 noname 0.0656 37 H14 0.7872 11.3370 -2.4109 H 1 noname 0.0630 38 H15 -1.6404 10.1343 0.7647 H 1 noname 0.0630 39 H16 -0.3126 13.4813 -2.4396 H 1 noname 0.0650 40 H17 -2.7402 12.2786 0.7360 H 1 noname 0.0650 41 H18 -0.5522 6.5470 1.5928 H 1 noname 0.2182 42 H19 3.0743 8.3437 -3.1510 H 1 noname 0.2182 43 H20 -3.8419 15.1625 -1.7574 H 1 noname 0.0535 44 H21 -4.0423 13.4311 -1.3965 H 1 noname 0.0535 45 H22 -3.0071 13.9440 -2.7506 H 1 noname 0.0535 @BOND 1 1 10 2 2 2 12 1 3 2 41 1 4 3 13 1 5 3 42 1 6 4 22 1 7 4 23 1 8 5 6 1 9 5 8 1 10 5 9 1 11 5 24 1 12 6 7 1 13 6 25 1 14 6 26 1 15 7 10 1 16 7 27 1 17 7 28 1 18 8 29 1 19 8 30 1 20 8 34 1 21 9 31 1 22 9 32 1 23 9 33 1 24 10 11 1 25 11 12 2 26 11 13 1 27 12 15 1 28 13 16 2 29 14 15 2 30 14 16 1 31 14 17 1 32 15 35 1 33 16 36 1 34 17 18 2 35 17 19 1 36 18 20 1 37 18 37 1 38 19 21 2 39 19 38 1 40 20 22 2 41 20 39 1 42 21 22 1 43 21 40 1 44 23 43 1 45 23 44 1 46 23 45 1 @SUBSTRUCTURE 1 noname 1