@MOLECULE DB02307 59 60 1 SMALL USER_CHARGES @ATOM 1 O1 -4.9447 -4.2941 -3.2678 O.2 1 noname -0.2495 2 C1 -4.8764 -4.0808 -2.0361 C.2 1 noname 0.1438 3 O2 -5.0645 -5.0722 -1.1262 O.3 1 noname -0.2139 4 C2 -4.4856 -2.7357 -1.6027 C.3 1 noname 0.0946 5 N1 -5.5917 -2.0217 -0.9115 N.3 1 noname -0.2950 6 C3 -3.2030 -2.8239 -0.7560 C.3 1 noname -0.0240 7 C4 -5.3749 -0.6077 -0.5094 C.3 1 noname 0.0764 8 C5 -1.9675 -2.8677 -1.6914 C.3 1 noname -0.0259 9 C6 -6.4814 -0.0861 0.2922 C.2 1 noname 0.0301 10 C7 -4.6982 0.3312 -1.5673 C.3 1 noname -0.0046 11 C8 -0.6743 -2.8938 -0.9954 C.2 1 noname -0.0549 12 O3 -6.5155 -0.5748 1.5321 O.3 1 noname -0.2602 13 N2 -7.3699 0.8232 0.0444 N.2 1 noname -0.2164 14 C9 -4.3301 1.7031 -1.1463 C.2 1 noname -0.0541 15 C10 0.1408 -1.7185 -1.0782 C.2 1 noname -0.0572 16 C11 -0.2671 -4.0390 -0.2247 C.2 1 noname -0.0572 17 C12 -7.6645 1.6138 -1.0811 C.3 1 noname 0.1252 18 C13 -4.2795 2.6376 -2.2345 C.2 1 noname -0.0567 19 C14 -4.1341 2.1314 0.2328 C.2 1 noname -0.0567 20 C15 1.3461 -1.6469 -0.3161 C.2 1 noname -0.0605 21 C16 0.9350 -3.9736 0.5406 C.2 1 noname -0.0605 22 C17 -7.7087 3.0738 -0.6527 C.2 1 noname 0.0244 23 C18 -9.0263 1.2072 -1.6477 C.3 1 noname 0.0637 24 C19 -4.1060 4.0339 -1.9522 C.2 1 noname -0.0604 25 C20 -3.9709 3.5189 0.5065 C.2 1 noname -0.0604 26 C21 1.7116 -2.7698 0.4955 C.2 1 noname -0.0616 27 O4 -7.9694 4.0147 -1.5410 O.3 1 noname -0.2600 28 N3 -7.4939 3.3879 0.5642 N.2 1 noname -0.2345 29 C22 -8.9910 -0.1996 -2.0369 C.2 1 noname 0.1361 30 C23 -3.9756 4.4498 -0.5936 C.2 1 noname -0.0616 31 O5 -9.7759 -1.0148 -1.5060 O.2 1 noname -0.2551 32 O6 -8.1108 -0.6198 -2.9702 O.3 1 noname -0.2182 33 H1 -4.9958 -4.7102 -0.2397 H 1 noname 0.2213 34 H2 -4.3107 -2.1486 -2.5043 H 1 noname 0.0574 35 H3 -6.4682 -2.4856 -0.7200 H 1 noname 0.1237 36 H4 -3.1384 -1.8950 -0.1893 H 1 noname 0.0291 37 H5 -3.2387 -3.7798 -0.2335 H 1 noname 0.0291 38 H6 -4.6121 -0.6624 0.2673 H 1 noname 0.0558 39 H7 -2.0117 -3.8172 -2.2249 H 1 noname 0.0316 40 H8 -1.9617 -1.9301 -2.2472 H 1 noname 0.0316 41 H9 -3.7410 -0.1294 -1.8118 H 1 noname 0.0337 42 H10 -5.4413 0.4915 -2.3484 H 1 noname 0.0337 43 H11 -6.5145 -1.5342 1.4980 H 1 noname 0.2196 44 H12 -0.1539 -0.8852 -1.7161 H 1 noname 0.0625 45 H13 -0.8654 -4.9502 -0.2207 H 1 noname 0.0625 46 H14 -6.8621 1.4243 -1.7940 H 1 noname 0.0647 47 H15 -4.3718 2.2907 -3.2637 H 1 noname 0.0625 48 H16 -4.1097 1.4172 1.0558 H 1 noname 0.0625 49 H17 1.9727 -0.7558 -0.3529 H 1 noname 0.0622 50 H18 1.2526 -4.8231 1.1453 H 1 noname 0.0622 51 H19 -9.7534 1.2762 -0.8386 H 1 noname 0.0399 52 H20 -9.1808 1.7692 -2.5687 H 1 noname 0.0399 53 H21 -4.0737 4.7675 -2.7576 H 1 noname 0.0622 54 H22 -3.8453 3.8604 1.5340 H 1 noname 0.0622 55 H23 2.6151 -2.7057 1.1019 H 1 noname 0.0622 56 H24 -8.1953 4.8298 -1.0869 H 1 noname 0.2196 57 H25 -7.3964 2.5479 1.1165 H 1 noname 0.1895 58 H26 -3.8762 5.5158 -0.3889 H 1 noname 0.0622 59 H27 -7.3374 -0.9890 -2.5375 H 1 noname 0.2213 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 7 5 1 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 1 11 9 12 1 12 9 13 2 13 10 14 1 14 11 15 2 15 11 16 1 16 17 13 1 17 14 18 2 18 14 19 1 19 15 20 1 20 16 21 2 21 17 22 1 22 17 23 1 23 18 24 1 24 19 25 2 25 20 26 2 26 21 26 1 27 22 27 1 28 22 28 2 29 23 29 1 30 24 30 2 31 25 30 1 32 29 31 2 33 29 32 1 34 3 33 1 35 4 34 1 36 5 35 1 37 6 36 1 38 6 37 1 39 7 38 1 40 8 39 1 41 8 40 1 42 10 41 1 43 10 42 1 44 12 43 1 45 15 44 1 46 16 45 1 47 17 46 1 48 18 47 1 49 19 48 1 50 20 49 1 51 21 50 1 52 23 51 1 53 23 52 1 54 24 53 1 55 25 54 1 56 26 55 1 57 27 56 1 58 28 57 1 59 30 58 1 60 32 59 1 @SUBSTRUCTURE 1 noname 1