@MOLECULE DB00798 76 78 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1518 -0.0621 2.0260 O.3 1 noname -0.3460 2 C1 0.0181 0.7912 1.8344 C.3 1 noname 0.1732 3 C2 -2.4705 0.4479 1.6612 C.3 1 noname 0.0759 4 O2 1.1714 0.2791 2.4809 O.3 1 noname -0.3432 5 C3 -0.2196 2.2695 2.2405 C.3 1 noname 0.0560 6 C4 -3.2234 -0.6132 0.8553 C.3 1 noname 0.0301 7 C5 -2.5106 1.8144 0.9141 C.3 1 noname -0.0234 8 C6 1.5978 -0.9202 1.8393 C.3 1 noname 0.1044 9 N1 0.9294 3.0974 1.8647 N.3 1 noname -0.3234 10 C7 -1.5053 2.8250 1.5527 C.3 1 noname -0.0305 11 N2 -3.3751 -1.8222 1.6632 N.3 1 noname -0.3147 12 C8 -2.4357 -0.9436 -0.4141 C.3 1 noname -0.0472 13 C9 2.4198 -1.5984 2.9488 C.3 1 noname 0.1096 14 C10 2.2537 -0.7629 0.4193 C.3 1 noname 0.0350 15 C11 -4.1279 -1.5064 2.8762 C.3 1 noname -0.0160 16 O3 1.5292 -2.5330 3.5181 O.3 1 noname -0.3875 17 C12 3.7669 -2.2948 2.4942 C.3 1 noname 0.1044 18 N3 1.8701 -1.9447 -0.3552 N.3 1 noname -0.3253 19 C13 3.7885 -0.5892 0.4543 C.3 1 noname -0.0174 20 O4 4.6449 -2.6154 3.6001 O.3 1 noname -0.3421 21 C14 4.5407 -1.6519 1.3082 C.3 1 noname 0.0350 22 C15 4.0756 -3.6261 4.4934 C.3 1 noname 0.1854 23 N4 4.9884 -2.7436 0.4330 N.3 1 noname -0.3253 24 O5 4.8943 -3.6705 5.7099 O.3 1 noname -0.3468 25 C16 3.7760 -5.0139 3.8013 C.3 1 noname 0.1230 26 C17 4.9585 -4.9020 6.5127 C.3 1 noname 0.0801 27 O6 2.5351 -5.5192 4.2716 O.3 1 noname -0.3860 28 C18 4.9070 -6.0429 4.1101 C.3 1 noname 0.0689 29 C19 5.1448 -6.1842 5.6378 C.3 1 noname 0.1033 30 N5 4.5475 -7.3448 3.5504 N.3 1 noname -0.3119 31 O7 6.4352 -6.7306 5.8675 O.3 1 noname -0.3859 32 C20 4.1693 -7.2317 6.1782 C.3 1 noname -0.0321 33 C21 4.3807 -7.2236 2.1030 C.3 1 noname -0.0159 34 H1 0.2354 0.6946 0.7707 H 1 noname 0.0939 35 H2 -2.9060 0.6174 2.6460 H 1 noname 0.0620 36 H3 -0.2943 2.3395 3.3256 H 1 noname 0.0515 37 H4 -4.2268 -0.2677 0.6063 H 1 noname 0.0488 38 H5 -2.1569 1.6229 -0.0989 H 1 noname 0.0294 39 H6 -3.5075 2.2250 1.0748 H 1 noname 0.0294 40 H7 0.7124 -1.4915 1.5605 H 1 noname 0.0649 41 H8 1.8367 2.6731 1.7352 H 1 noname 0.1188 42 H9 0.8141 4.0924 1.7352 H 1 noname 0.1188 43 H10 -2.0648 3.3041 2.3561 H 1 noname 0.0285 44 H11 -1.1377 3.4184 0.7155 H 1 noname 0.0285 45 H12 -3.0156 -2.7344 1.4210 H 1 noname 0.1222 46 H13 -2.3657 -2.0255 -0.5269 H 1 noname 0.0247 47 H14 -2.9463 -0.5204 -1.2791 H 1 noname 0.0247 48 H15 -1.4339 -0.5204 -0.3405 H 1 noname 0.0247 49 H16 2.6995 -0.8696 3.7096 H 1 noname 0.0656 50 H17 1.8781 0.1207 -0.0967 H 1 noname 0.0491 51 H18 -4.4320 -2.4314 3.3662 H 1 noname 0.0391 52 H19 -3.5002 -0.9262 3.5526 H 1 noname 0.0391 53 H20 -5.0126 -0.9262 2.6140 H 1 noname 0.0391 54 H21 1.5791 -2.4806 4.4753 H 1 noname 0.2106 55 H22 3.4723 -3.2798 2.1321 H 1 noname 0.0649 56 H23 0.9059 -2.0824 -0.6223 H 1 noname 0.1187 57 H24 2.5698 -2.6224 -0.6223 H 1 noname 0.1187 58 H25 4.1229 -0.7413 -0.5719 H 1 noname 0.0300 59 H26 3.9628 0.3667 0.9482 H 1 noname 0.0300 60 H27 5.3913 -1.1217 1.7365 H 1 noname 0.0491 61 H28 3.1064 -3.2508 4.8217 H 1 noname 0.0951 62 H29 4.3331 -3.4508 0.1322 H 1 noname 0.1187 63 H30 5.9516 -2.7870 0.1322 H 1 noname 0.1187 64 H31 3.6373 -4.9067 2.7255 H 1 noname 0.0671 65 H32 5.8563 -4.7940 7.1214 H 1 noname 0.0598 66 H33 3.9818 -4.9771 6.9906 H 1 noname 0.0598 67 H34 2.5330 -5.5200 5.2316 H 1 noname 0.2107 68 H35 5.8329 -5.7368 3.6230 H 1 noname 0.0524 69 H36 4.4323 -8.1961 4.0814 H 1 noname 0.1223 70 H37 6.5912 -6.7966 6.8124 H 1 noname 0.2110 71 H38 4.1850 -7.2148 7.2680 H 1 noname 0.0261 72 H39 3.1626 -7.0067 5.8258 H 1 noname 0.0261 73 H40 4.4652 -8.2198 5.8258 H 1 noname 0.0261 74 H41 4.3295 -8.2177 1.6587 H 1 noname 0.0391 75 H42 3.4600 -6.6815 1.8874 H 1 noname 0.0391 76 H43 5.2283 -6.6815 1.6837 H 1 noname 0.0391 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 7 10 1 13 8 13 1 14 8 14 1 15 11 15 1 16 13 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 17 20 1 21 17 21 1 22 19 21 1 23 20 22 1 24 21 23 1 25 22 24 1 26 22 25 1 27 24 26 1 28 25 27 1 29 25 28 1 30 26 29 1 31 28 30 1 32 28 29 1 33 29 31 1 34 29 32 1 35 30 33 1 36 2 34 1 37 3 35 1 38 5 36 1 39 6 37 1 40 7 38 1 41 7 39 1 42 8 40 1 43 9 41 1 44 9 42 1 45 10 43 1 46 10 44 1 47 11 45 1 48 12 46 1 49 12 47 1 50 12 48 1 51 13 49 1 52 14 50 1 53 15 51 1 54 15 52 1 55 15 53 1 56 16 54 1 57 17 55 1 58 18 56 1 59 18 57 1 60 19 58 1 61 19 59 1 62 21 60 1 63 22 61 1 64 23 62 1 65 23 63 1 66 25 64 1 67 26 65 1 68 26 66 1 69 27 67 1 70 28 68 1 71 30 69 1 72 31 70 1 73 32 71 1 74 32 72 1 75 32 73 1 76 33 74 1 77 33 75 1 78 33 76 1 @SUBSTRUCTURE 1 noname 1