@MOLECULE 72941827 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 5.0253 4.2035 -1.0016 O.3 1 noname -0.2176 2 O2 3.7515 5.9960 -1.2424 O.2 1 noname -0.2542 3 O3 -0.8602 2.1312 -3.5167 O.3 1 noname -0.3942 4 O4 -1.2725 -1.5884 -3.3982 O.3 1 noname -0.2750 5 N1 1.7312 3.6725 0.9798 N.3 1 noname -0.2953 6 N2 0.4094 1.8651 -0.9629 N.3 1 noname -0.2722 7 N3 -2.3901 4.0784 -1.0429 N.1 1 noname -0.1884 8 C1 2.5366 2.9057 -0.0197 C.3 1 noname 0.0379 9 C2 1.7323 1.5652 -0.2971 C.3 1 noname 0.0321 10 C3 0.6229 4.1849 0.1265 C.3 1 noname 0.0396 11 C4 2.6209 3.8514 -1.2661 C.3 1 noname 0.0635 12 C5 1.3165 4.6701 -1.1757 C.3 1 noname -0.0212 13 C6 -0.3273 2.9452 -0.1440 C.3 1 noname 0.1144 14 C7 2.6255 0.6089 -1.1128 C.3 1 noname 0.0204 15 C8 -0.3144 0.6987 -1.6301 C.3 1 noname 0.0625 16 C9 0.5789 -0.2711 -2.3775 C.2 1 noname -0.0193 17 C10 1.9814 -0.2754 -2.1007 C.2 1 noname -0.0369 18 C11 2.4621 4.6304 1.8607 C.3 1 noname -0.0125 19 C12 3.8072 4.7462 -1.1789 C.2 1 noname 0.1373 20 C13 -1.4152 1.2620 -2.5530 C.3 1 noname 0.0631 21 C14 -1.4649 3.5254 -0.6662 C.1 1 noname 0.0751 22 C15 0.0871 -1.2575 -3.3121 C.2 1 noname 0.0082 23 C16 2.8601 -1.1739 -2.7508 C.2 1 noname -0.0719 24 C17 1.0060 -2.0528 -4.0335 C.2 1 noname -0.0352 25 C18 2.3737 -2.0402 -3.7354 C.2 1 noname -0.0524 26 C19 -2.0079 -1.1454 -4.5673 C.3 1 noname 0.0423 27 H1 3.5449 2.6605 0.3636 H 1 noname 0.0491 28 H2 1.5398 1.0922 0.6761 H 1 noname 0.0487 29 H3 0.1289 5.0614 0.5943 H 1 noname 0.0494 30 H4 2.6796 3.2777 -2.2097 H 1 noname 0.0426 31 H5 0.6830 4.4399 -2.0323 H 1 noname 0.0292 32 H6 1.5546 5.7190 -0.9990 H 1 noname 0.0292 33 H7 -0.6599 2.5771 0.8409 H 1 noname 0.0647 34 H8 3.2342 0.0122 -0.4335 H 1 noname 0.0332 35 H9 3.3445 1.1930 -1.6871 H 1 noname 0.0332 36 H10 -0.7691 0.1489 -0.8098 H 1 noname 0.0543 37 H11 1.7560 5.1155 2.5347 H 1 noname 0.0394 38 H12 2.9555 5.3843 1.2473 H 1 noname 0.0394 39 H13 3.2086 4.0909 2.4436 H 1 noname 0.0394 40 H14 -2.1487 1.8031 -1.9553 H 1 noname 0.0583 41 H15 -1.9217 0.4345 -3.0498 H 1 noname 0.0583 42 H16 3.8546 -1.2540 -2.5096 H 1 noname 0.0625 43 H17 5.7918 4.8109 -0.9608 H 1 noname 0.2213 44 H18 0.6833 -2.7018 -4.7479 H 1 noname 0.0650 45 H19 3.0066 -2.6853 -4.2057 H 1 noname 0.0623 46 H20 -1.5730 2.4784 -4.0926 H 1 noname 0.2101 47 H21 -3.0439 -1.4758 -4.4916 H 1 noname 0.0535 48 H22 -1.9769 -0.0574 -4.6253 H 1 noname 0.0535 49 H23 -1.5557 -1.5700 -5.4635 H 1 noname 0.0535 @BOND 1 1 19 1 2 1 43 1 3 2 19 2 4 3 20 1 5 3 46 1 6 4 22 1 7 4 26 1 8 5 8 1 9 5 10 1 10 5 18 1 11 6 9 1 12 6 13 1 13 6 15 1 14 7 21 3 15 8 9 1 16 8 11 1 17 8 27 1 18 9 14 1 19 9 28 1 20 10 12 1 21 10 13 1 22 10 29 1 23 11 12 1 24 11 19 1 25 11 30 1 26 12 31 1 27 12 32 1 28 13 21 1 29 13 33 1 30 14 17 1 31 14 34 1 32 14 35 1 33 15 16 1 34 15 20 1 35 15 36 1 36 16 17 2 37 16 22 1 38 17 23 1 39 18 37 1 40 18 38 1 41 18 39 1 42 20 40 1 43 20 41 1 44 22 24 2 45 23 25 2 46 23 42 1 47 24 25 1 48 24 44 1 49 25 45 1 50 26 47 1 51 26 48 1 52 26 49 1 @SUBSTRUCTURE 1 noname 1