@MOLECULE 118984391 52 53 1 SMALL USER_CHARGES @ATOM 1 S1 5.1832 5.2557 0.9115 S.3 1 noname -0.1351 2 S2 -0.6518 2.6477 -0.8037 S.3 1 noname -0.0191 3 O1 2.5657 2.7467 -1.8863 O.2 1 noname -0.2823 4 O2 8.7117 3.0979 -1.7890 O.3 1 noname -0.2047 5 O3 5.0443 2.4340 -3.5772 O.3 1 noname -0.2141 6 O4 6.1910 1.0484 -2.2837 O.2 1 noname -0.2528 7 O5 0.4874 4.4943 1.9775 O.2 1 noname -0.2924 8 O6 10.5092 3.1869 -3.1052 O.2 1 noname -0.2550 9 O7 -2.1243 1.5881 -2.5165 O.2 1 noname -0.2800 10 N1 4.5179 3.8966 -1.2321 N.3 1 noname 0.0612 11 N2 2.1026 4.7950 0.4579 N.3 1 noname -0.0671 12 N3 -1.5935 3.7255 -3.2674 N.3 1 noname -0.0552 13 C1 4.3284 5.2040 -0.6965 C.3 1 noname 0.0924 14 C2 2.7859 4.9586 -0.7881 C.3 1 noname 0.1141 15 C3 3.2131 3.7023 -1.4080 C.2 1 noname 0.0862 16 C4 5.6400 3.1429 -1.3714 C.2 1 noname 0.0381 17 C5 6.7118 3.4111 -0.5411 C.2 1 noname 0.0250 18 C6 6.7667 4.4190 0.5122 C.3 1 noname 0.0204 19 C7 7.9877 2.7489 -0.5997 C.3 1 noname 0.0803 20 C8 5.6411 2.1714 -2.3840 C.2 1 noname 0.1021 21 C9 0.8048 4.5213 0.7729 C.2 1 noname 0.0463 22 C10 -0.2896 4.3548 -0.2053 C.3 1 noname 0.0761 23 C11 9.8795 2.5476 -2.2376 C.2 1 noname 0.1396 24 C12 -1.5434 2.6884 -2.3303 C.2 1 noname 0.0500 25 C13 -2.3441 3.6279 -4.4744 C.3 1 noname 0.0037 26 C14 -0.9326 4.9934 -3.2365 C.3 1 noname 0.0037 27 C15 10.4187 1.2296 -1.8638 C.3 1 noname 0.0220 28 C16 0.5812 4.9397 -3.5027 C.3 1 noname -0.0519 29 C17 -3.7644 4.1440 -4.2349 C.3 1 noname -0.0519 30 H1 4.7253 5.9514 -1.3997 H 1 noname 0.0615 31 H2 2.3600 5.7065 -1.4363 H 1 noname 0.0592 32 H3 7.1821 3.9763 1.4174 H 1 noname 0.0429 33 H4 7.5044 5.1500 0.1814 H 1 noname 0.0429 34 H5 2.6571 4.8870 1.2316 H 1 noname 0.1319 35 H6 7.8386 1.6696 -0.5687 H 1 noname 0.0622 36 H7 8.6219 3.0716 0.2260 H 1 noname 0.0622 37 H8 -1.2014 4.8023 0.1901 H 1 noname 0.0481 38 H9 -0.0083 4.8844 -1.1155 H 1 noname 0.0481 39 H10 -2.3850 2.5865 -4.7936 H 1 noname 0.0433 40 H11 -1.8657 4.2269 -5.2492 H 1 noname 0.0433 41 H12 -1.4038 5.6663 -3.9530 H 1 noname 0.0433 42 H13 -1.0115 5.3802 -2.2205 H 1 noname 0.0433 43 H14 9.7089 0.4527 -2.1480 H 1 noname 0.0336 44 H15 10.5821 1.1960 -0.7867 H 1 noname 0.0336 45 H16 11.3644 1.0642 -2.3801 H 1 noname 0.0336 46 H17 -4.3386 4.0693 -5.1583 H 1 noname 0.0243 47 H18 -4.2428 3.5450 -3.4601 H 1 noname 0.0243 48 H19 0.9939 5.9476 -3.4588 H 1 noname 0.0243 49 H20 0.7616 4.5159 -4.4906 H 1 noname 0.0243 50 H21 1.0611 4.3174 -2.7473 H 1 noname 0.0243 51 H22 -3.7235 5.1854 -3.9157 H 1 noname 0.0243 52 H23 5.1124 1.7852 -4.3176 H 1 noname 0.2217 @BOND 1 1 13 1 2 1 18 1 3 2 22 1 4 2 24 1 5 3 15 2 6 4 19 1 7 4 23 1 8 5 20 1 9 5 52 1 10 6 20 2 11 7 21 2 12 8 23 2 13 9 24 2 14 10 13 1 15 10 15 1 16 10 16 1 17 14 11 1 18 11 21 1 19 11 34 1 20 12 24 1 21 12 25 1 22 12 26 1 23 13 14 1 24 13 30 1 25 14 15 1 26 14 31 1 27 16 17 2 28 16 20 1 29 17 18 1 30 17 19 1 31 18 32 1 32 18 33 1 33 19 35 1 34 19 36 1 35 21 22 1 36 22 37 1 37 22 38 1 38 23 27 1 39 25 29 1 40 25 39 1 41 25 40 1 42 26 28 1 43 26 41 1 44 26 42 1 45 27 43 1 46 27 44 1 47 27 45 1 48 28 48 1 49 28 49 1 50 28 50 1 51 29 46 1 52 29 47 1 53 29 51 1 @SUBSTRUCTURE 1 noname 1