@MOLECULE DB03139 51 52 1 SMALL USER_CHARGES @ATOM 1 S1 2.0041 1.0284 1.3267 S.3 1 noname -0.1551 2 C1 1.6825 -0.2097 0.0277 C.3 1 noname 0.0222 3 C2 0.5618 2.1622 1.1826 C.3 1 noname 0.0111 4 C3 0.1421 -0.0006 -0.0370 C.3 1 noname 0.0438 5 C4 2.5651 0.0955 -1.2080 C.3 1 noname -0.0397 6 C5 -0.2939 1.4614 0.1262 C.3 1 noname 0.0413 7 N1 -0.5357 -0.3787 -1.2845 N.3 1 noname -0.0687 8 C6 2.2943 -0.9441 -2.2974 C.3 1 noname -0.0517 9 N2 -0.1105 1.9185 -1.2601 N.3 1 noname -0.0689 10 C7 -0.7671 0.8606 -2.0395 C.2 1 noname -0.0375 11 C8 3.1662 -0.6427 -3.5181 C.3 1 noname -0.0450 12 O1 -1.3900 0.9875 -3.1158 O.2 1 noname -0.2929 13 C9 2.8954 -1.6823 -4.6075 C.3 1 noname 0.0212 14 C10 3.7273 -1.3946 -5.7723 C.2 1 noname 0.0372 15 O2 3.6621 -2.1271 -6.7831 O.2 1 noname -0.2969 16 N3 4.5607 -0.3455 -5.7577 N.3 1 noname -0.0805 17 C11 5.3642 -0.0677 -6.8826 C.3 1 noname 0.0027 18 C12 6.2162 1.1729 -6.6070 C.3 1 noname -0.0402 19 C13 7.0880 1.4744 -7.8276 C.3 1 noname -0.0516 20 C14 7.9400 2.7149 -7.5520 C.3 1 noname -0.0439 21 C15 8.8118 3.0164 -8.7726 C.3 1 noname 0.0335 22 C16 9.6248 4.2002 -8.5096 C.2 1 noname 0.1348 23 O3 10.4140 4.6228 -9.3820 O.2 1 noname -0.2559 24 O4 9.5243 4.8383 -7.3242 O.3 1 noname -0.2189 25 H1 1.8879 -1.2802 0.0285 H 1 noname 0.0433 26 H2 -0.0338 2.1509 2.0954 H 1 noname 0.0397 27 H3 0.8573 3.1117 0.7363 H 1 noname 0.0397 28 H4 -0.1879 -0.6770 0.7515 H 1 noname 0.0498 29 H5 2.2355 1.0554 -1.6056 H 1 noname 0.0278 30 H6 3.6019 -0.0398 -0.9002 H 1 noname 0.0278 31 H7 -1.3084 1.6706 0.4654 H 1 noname 0.0495 32 H8 -0.7935 -1.3129 -1.5690 H 1 noname 0.1327 33 H9 2.6251 -1.9054 -1.9042 H 1 noname 0.0267 34 H10 1.2586 -0.8102 -2.6097 H 1 noname 0.0267 35 H11 0.3517 2.7522 -1.5939 H 1 noname 0.1327 36 H12 2.8354 0.3186 -3.9113 H 1 noname 0.0271 37 H13 4.2018 -0.7766 -3.2058 H 1 noname 0.0271 38 H14 3.2306 -2.6487 -4.2309 H 1 noname 0.0361 39 H15 1.8642 -1.5535 -4.9364 H 1 noname 0.0361 40 H16 4.5827 0.2206 -4.9215 H 1 noname 0.1309 41 H17 6.0318 -0.9239 -6.9788 H 1 noname 0.0432 42 H18 4.6654 0.1713 -7.6843 H 1 noname 0.0432 43 H19 5.5268 2.0102 -6.4981 H 1 noname 0.0279 44 H20 6.8933 0.9150 -5.7927 H 1 noname 0.0279 45 H21 7.7773 0.6371 -7.9365 H 1 noname 0.0267 46 H22 6.4109 1.7322 -8.6419 H 1 noname 0.0267 47 H23 7.2506 3.5522 -7.4432 H 1 noname 0.0272 48 H24 8.6171 2.4570 -6.7377 H 1 noname 0.0272 49 H25 9.5136 2.1904 -8.8880 H 1 noname 0.0372 50 H26 8.1471 3.2855 -9.5935 H 1 noname 0.0372 51 H27 9.4643 4.1920 -6.6169 H 1 noname 0.2213 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 4 6 1 8 5 8 1 9 6 9 1 10 7 10 1 11 8 11 1 12 9 10 1 13 10 12 2 14 11 13 1 15 13 14 1 16 14 15 2 17 14 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 2 25 22 24 1 26 2 25 1 27 3 26 1 28 3 27 1 29 4 28 1 30 5 29 1 31 5 30 1 32 6 31 1 33 7 32 1 34 8 33 1 35 8 34 1 36 9 35 1 37 11 36 1 38 11 37 1 39 13 38 1 40 13 39 1 41 16 40 1 42 17 41 1 43 17 42 1 44 18 43 1 45 18 44 1 46 19 45 1 47 19 46 1 48 20 47 1 49 20 48 1 50 21 49 1 51 21 50 1 52 24 51 1 @SUBSTRUCTURE 1 noname 1