@MOLECULE DB01418 41 43 1 SMALL USER_CHARGES @ATOM 1 O1 5.4335 -4.4491 -1.0576 O.2 1 noname -0.1448 2 N1 5.8886 -3.4276 -1.3842 N.2 1 noname -0.0156 3 O2 6.9467 -3.3992 -2.0769 O.3 1 noname -0.1448 4 C1 5.3068 -2.3128 -1.0355 C.2 1 noname 0.0348 5 C2 5.4062 -1.1921 -1.8517 C.2 1 noname 0.0279 6 C3 4.5877 -2.2460 0.1522 C.2 1 noname 0.0279 7 C4 4.7865 -0.0046 -1.4803 C.2 1 noname -0.0268 8 C5 3.9680 -1.0585 0.5236 C.2 1 noname -0.0268 9 C6 4.0674 0.0622 -0.2927 C.2 1 noname -0.0172 10 C7 3.3853 1.3693 0.1161 C.3 1 noname 0.0244 11 C8 1.9472 1.1497 0.2401 C.2 1 noname 0.1104 12 C9 3.9214 1.8178 1.3979 C.3 1 noname 0.0170 13 C10 1.0335 2.2025 -0.0193 C.2 1 noname 0.1308 14 C11 1.4429 -0.1208 0.6222 C.2 1 noname 0.0188 15 C12 5.3594 2.0374 1.2739 C.2 1 noname 0.1311 16 O3 1.4537 3.3328 -0.3483 O.2 1 noname -0.2513 17 O4 -0.3252 1.9714 0.0937 O.3 1 noname -0.1451 18 O5 2.3018 -1.1408 0.8326 O.3 1 noname -0.2814 19 C13 0.0499 -0.3353 0.7864 C.2 1 noname 0.0123 20 O6 6.1546 1.3881 1.9871 O.2 1 noname -0.3004 21 C14 5.8687 3.0154 0.3169 C.3 1 noname -0.0057 22 C15 -0.8492 0.7620 0.5049 C.2 1 noname 0.0294 23 C16 -0.4537 -1.6009 1.1719 C.2 1 noname -0.0245 24 C17 -2.2489 0.6059 0.6155 C.2 1 noname -0.0111 25 C18 -1.8623 -1.7497 1.2932 C.2 1 noname -0.0562 26 C19 -2.7483 -0.6599 1.0218 C.2 1 noname -0.0436 27 H1 5.9701 -1.2444 -2.7831 H 1 noname 0.0647 28 H2 4.5097 -3.1248 0.7922 H 1 noname 0.0647 29 H3 4.8644 0.8742 -2.1204 H 1 noname 0.0626 30 H4 3.4040 -1.0061 1.4549 H 1 noname 0.0626 31 H5 3.5466 2.1608 -0.6158 H 1 noname 0.0409 32 H6 3.4715 2.7889 1.6047 H 1 noname 0.0356 33 H7 3.7881 0.9948 2.1001 H 1 noname 0.0356 34 H8 2.4145 -1.2747 1.7765 H 1 noname 0.2182 35 H9 6.3066 3.8562 0.8549 H 1 noname 0.0310 36 H10 6.6293 2.5490 -0.3093 H 1 noname 0.0310 37 H11 5.0505 3.3711 -0.3093 H 1 noname 0.0310 38 H12 0.2214 -2.4337 1.3690 H 1 noname 0.0630 39 H13 -2.9215 1.4348 0.3947 H 1 noname 0.0650 40 H14 -2.2690 -2.7138 1.5988 H 1 noname 0.0622 41 H15 -3.8247 -0.7966 1.1265 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 2 9 8 9 1 10 9 10 1 11 10 11 1 12 10 12 1 13 11 13 1 14 11 14 2 15 12 15 1 16 13 16 2 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 15 21 1 22 17 22 1 23 19 23 1 24 19 22 2 25 22 24 1 26 23 25 2 27 24 26 2 28 25 26 1 29 5 27 1 30 6 28 1 31 7 29 1 32 8 30 1 33 10 31 1 34 12 32 1 35 12 33 1 36 18 34 1 37 21 35 1 38 21 36 1 39 21 37 1 40 23 38 1 41 24 39 1 42 25 40 1 43 26 41 1 @SUBSTRUCTURE 1 noname 1