@MOLECULE DB02073 77 80 1 SMALL USER_CHARGES @ATOM 1 O1 5.9078 -5.4811 -0.1448 O.2 1 noname -0.2911 2 C1 5.5748 -4.3089 -0.4598 C.2 1 noname 0.0432 3 N1 6.4981 -3.3872 -0.6665 N.3 1 noname 0.0178 4 C2 4.3286 -3.7789 -0.6367 C.2 1 noname 0.0241 5 C3 5.8958 -2.2897 -1.0182 C.2 1 noname -0.0501 6 C4 4.5455 -2.4956 -1.0106 C.2 1 noname -0.0004 7 C5 3.1553 -4.4366 -0.4388 C.2 1 noname -0.0333 8 C6 6.6019 -1.1721 -1.2842 C.2 1 noname -0.0013 9 C7 3.5156 -1.5162 -1.2986 C.3 1 noname -0.0374 10 C8 2.9555 -5.7491 -0.6186 C.2 1 noname -0.0771 11 C9 7.9315 -0.9210 -1.2228 C.2 1 noname 0.0130 12 N2 8.2097 0.3101 -1.0469 N.2 1 noname -0.2321 13 C10 9.0994 -1.6183 -1.2365 C.2 1 noname 0.0060 14 C11 9.4459 0.4872 -0.8614 C.2 1 noname 0.0143 15 C12 10.0686 -0.7036 -1.0424 C.2 1 noname 0.0067 16 C13 9.2991 -3.0301 -1.4966 C.3 1 noname -0.0373 17 C14 9.9678 1.6583 -0.4714 C.2 1 noname -0.0027 18 C15 11.5089 -0.9173 -1.0511 C.3 1 noname -0.0161 19 C16 9.3722 2.8649 -0.1099 C.2 1 noname -0.0874 20 C17 12.0484 -0.8841 -2.4855 C.3 1 noname 0.0376 21 N3 10.1723 3.9295 0.0111 N.3 1 noname -0.0640 22 C18 8.0589 3.2408 0.2481 C.2 1 noname -0.0236 23 C19 13.4921 -1.1005 -2.4675 C.2 1 noname 0.1349 24 C20 9.4587 4.9881 0.4394 C.2 1 noname -0.1119 25 C21 8.1314 4.5952 0.6099 C.2 1 noname -0.0285 26 C22 6.8179 2.4212 0.2939 C.3 1 noname -0.0164 27 O2 14.1359 -1.1115 -3.5390 O.2 1 noname -0.2558 28 O3 14.1319 -1.2886 -1.2937 O.3 1 noname -0.2188 29 C23 9.9917 6.2530 0.5867 C.2 1 noname -0.0311 30 C24 7.0280 5.4816 1.0480 C.3 1 noname 0.0090 31 C25 5.9517 2.5035 -0.9721 C.3 1 noname 0.0376 32 C26 10.9057 6.7693 -0.2544 C.2 1 noname -0.0533 33 C27 4.7696 1.6624 -0.8085 C.2 1 noname 0.1349 34 N4 11.2864 6.0805 -1.3045 N.3 1 noname 0.0175 35 C28 11.3355 8.0562 -0.3456 C.2 1 noname -0.0105 36 O4 3.6287 2.1696 -0.8668 O.2 1 noname -0.2558 37 O5 4.9088 0.3368 -0.5941 O.3 1 noname -0.2188 38 C29 11.7051 6.9560 -2.1911 C.2 1 noname 0.0444 39 C30 11.7526 8.1961 -1.6171 C.2 1 noname 0.0484 40 C31 11.2404 9.0489 0.7216 C.2 1 noname -0.0506 41 O6 11.9378 6.5908 -3.3687 O.2 1 noname -0.2928 42 C32 12.1798 9.3690 -2.3628 C.3 1 noname -0.0342 43 C33 11.2849 8.6639 1.9939 C.2 1 noname -0.0810 44 H1 7.4970 -3.5023 -0.5717 H 1 noname 0.1374 45 H2 2.2944 -3.8575 -0.1048 H 1 noname 0.0624 46 H3 5.9931 -0.3263 -1.6037 H 1 noname 0.0662 47 H4 3.1097 -1.1301 -0.3636 H 1 noname 0.0280 48 H5 3.9448 -0.6962 -1.8744 H 1 noname 0.0280 49 H6 2.7182 -1.9860 -1.8744 H 1 noname 0.0280 50 H7 1.9410 -6.1409 -0.6917 H 1 noname 0.0538 51 H8 3.8074 -6.4251 -0.6917 H 1 noname 0.0538 52 H9 9.3750 -3.5666 -0.5508 H 1 noname 0.0280 53 H10 8.4551 -3.4173 -2.0673 H 1 noname 0.0280 54 H11 10.2175 -3.1680 -2.0673 H 1 noname 0.0280 55 H12 11.0569 1.6237 -0.4436 H 1 noname 0.0665 56 H13 11.9354 -0.0654 -0.5216 H 1 noname 0.0322 57 H14 11.6583 -1.9271 -0.6688 H 1 noname 0.0322 58 H15 11.6248 -1.7363 -3.0169 H 1 noname 0.0376 59 H16 11.9019 0.1253 -2.8696 H 1 noname 0.0376 60 H17 11.1621 3.9335 -0.1899 H 1 noname 0.1528 61 H18 7.1624 1.3894 0.3624 H 1 noname 0.0322 62 H19 6.2236 2.8520 1.0997 H 1 noname 0.0322 63 H20 14.2233 -2.2294 -1.1262 H 1 noname 0.2213 64 H21 9.6714 6.8820 1.4173 H 1 noname 0.0659 65 H22 6.9943 5.5087 2.1371 H 1 noname 0.0280 66 H23 7.1964 6.4880 0.6646 H 1 noname 0.0280 67 H24 6.0816 5.1003 0.6646 H 1 noname 0.0280 68 H25 5.5818 3.5256 -1.0535 H 1 noname 0.0376 69 H26 6.5205 2.0629 -1.7909 H 1 noname 0.0376 70 H27 11.2620 5.0763 -1.4095 H 1 noname 0.1374 71 H28 4.9268 0.1655 0.3503 H 1 noname 0.2213 72 H29 11.1316 10.1216 0.5619 H 1 noname 0.0623 73 H30 12.4669 10.1573 -1.6670 H 1 noname 0.0281 74 H31 13.0326 9.1099 -2.9903 H 1 noname 0.0281 75 H32 11.3601 9.7190 -2.9903 H 1 noname 0.0281 76 H33 12.2465 8.5061 2.4822 H 1 noname 0.0538 77 H34 10.3597 8.5061 2.5482 H 1 noname 0.0538 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 5 6 1 9 6 9 1 10 7 10 2 11 8 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 2 16 13 16 1 17 14 17 2 18 14 15 1 19 15 18 1 20 17 19 1 21 18 20 1 22 19 21 1 23 19 22 2 24 20 23 1 25 21 24 1 26 22 25 1 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 25 2 32 25 30 1 33 26 31 1 34 29 32 2 35 31 33 1 36 32 34 1 37 32 35 1 38 33 36 2 39 33 37 1 40 34 38 1 41 35 39 2 42 35 40 1 43 38 41 2 44 38 39 1 45 39 42 1 46 40 43 2 47 3 44 1 48 7 45 1 49 8 46 1 50 9 47 1 51 9 48 1 52 9 49 1 53 10 50 1 54 10 51 1 55 16 52 1 56 16 53 1 57 16 54 1 58 17 55 1 59 18 56 1 60 18 57 1 61 20 58 1 62 20 59 1 63 21 60 1 64 26 61 1 65 26 62 1 66 28 63 1 67 29 64 1 68 30 65 1 69 30 66 1 70 30 67 1 71 31 68 1 72 31 69 1 73 34 70 1 74 37 71 1 75 40 72 1 76 42 73 1 77 42 74 1 78 42 75 1 79 43 76 1 80 43 77 1 @SUBSTRUCTURE 1 noname 1