@MOLECULE 78122470 34 34 1 SMALL USER_CHARGES @ATOM 1 O1 0.4100 0.4729 0.8455 O.3 1 noname -0.2047 2 O2 -1.2917 2.0263 0.2586 O.2 1 noname -0.2540 3 C1 1.5316 0.1663 -0.0325 C.3 1 noname 0.0673 4 C2 1.1955 -1.0173 -0.9983 C.3 1 noname -0.0256 5 C3 2.7555 -0.1957 0.8112 C.3 1 noname -0.0258 6 C4 -0.1283 -0.6872 -1.7590 C.3 1 noname -0.0415 7 C5 3.1213 0.9855 1.7123 C.3 1 noname -0.0473 8 C6 -1.2928 -0.1740 -0.8675 C.3 1 noname 0.0338 9 C7 4.3452 0.6235 2.5559 C.3 1 noname -0.0349 10 C8 -0.7620 0.9033 0.1142 C.2 1 noname 0.1409 11 C9 4.6871 1.7275 3.3981 C.2 1 noname -0.0886 12 C10 5.7260 1.6375 4.2236 C.2 1 noname -0.0887 13 C11 6.0679 2.7415 5.0657 C.3 1 noname -0.0379 14 C12 5.9922 2.3078 6.5310 C.3 1 noname -0.0619 15 H1 1.7030 1.0464 -0.6522 H 1 noname 0.0609 16 H2 1.0639 -1.9319 -0.4201 H 1 noname 0.0293 17 H3 2.0149 -1.2133 -1.6898 H 1 noname 0.0293 18 H4 2.5279 -1.0657 1.4271 H 1 noname 0.0293 19 H5 3.5946 -0.4251 0.1544 H 1 noname 0.0293 20 H6 -0.4563 -1.5652 -2.3153 H 1 noname 0.0273 21 H7 0.1143 0.1357 -2.4314 H 1 noname 0.0273 22 H8 2.2822 1.2149 2.3691 H 1 noname 0.0270 23 H9 3.3490 1.8555 1.0963 H 1 noname 0.0270 24 H10 -2.0690 0.2598 -1.4979 H 1 noname 0.0372 25 H11 -1.6178 -1.0314 -0.2781 H 1 noname 0.0372 26 H12 4.1176 -0.2465 3.1719 H 1 noname 0.0309 27 H13 5.1843 0.3941 1.8991 H 1 noname 0.0309 28 H14 4.1504 2.5588 3.3667 H 1 noname 0.0572 29 H15 6.2627 0.8062 4.2550 H 1 noname 0.0572 30 H16 5.3696 3.5604 4.8926 H 1 noname 0.0307 31 H17 7.0807 3.0731 4.8368 H 1 noname 0.0307 32 H18 6.2527 3.1493 7.1729 H 1 noname 0.0233 33 H19 4.9794 1.9762 6.7599 H 1 noname 0.0233 34 H20 6.6904 1.4889 6.7041 H 1 noname 0.0233 @BOND 1 1 3 1 2 1 10 1 3 2 10 2 4 3 4 1 5 3 5 1 6 3 15 1 7 4 6 1 8 4 16 1 9 4 17 1 10 5 7 1 11 5 18 1 12 5 19 1 13 6 8 1 14 6 20 1 15 6 21 1 16 7 9 1 17 7 22 1 18 7 23 1 19 8 10 1 20 8 24 1 21 8 25 1 22 9 11 1 23 9 26 1 24 9 27 1 25 11 12 2 26 11 28 1 27 12 13 1 28 12 29 1 29 13 14 1 30 13 30 1 31 13 31 1 32 14 32 1 33 14 33 1 34 14 34 1 @SUBSTRUCTURE 1 noname 1