@MOLECULE DB03458 50 52 1 SMALL USER_CHARGES @ATOM 1 O1 5.5612 3.0788 6.3145 O.2 1 noname -0.2496 2 C1 6.4309 2.6239 5.5404 C.2 1 noname 0.1437 3 O2 7.5405 2.0396 6.0403 O.3 1 noname -0.2140 4 C2 6.2466 2.7245 4.0955 C.3 1 noname 0.0925 5 N1 7.3442 3.4978 3.5170 N.3 1 noname -0.3194 6 C3 6.2332 1.3220 3.4842 C.3 1 noname -0.0155 7 C4 6.0402 1.4274 1.9701 C.3 1 noname 0.0000 8 N2 6.0274 0.0872 1.3860 N.3 1 noname -0.3035 9 C5 5.8429 0.1880 -0.0608 C.3 1 noname 0.0271 10 C6 7.2966 -0.5804 1.6701 C.3 1 noname -0.0132 11 C7 5.8295 -1.2146 -0.6721 C.3 1 noname 0.1014 12 O3 4.7733 -1.9587 -0.1154 O.3 1 noname -0.3494 13 C8 5.5648 -1.1130 -2.1758 C.3 1 noname 0.1117 14 C9 4.5362 -2.9461 -1.1042 C.3 1 noname 0.1589 15 O4 6.7459 -1.4508 -2.8882 O.3 1 noname -0.3874 16 C10 4.4986 -2.1757 -2.4259 C.3 1 noname 0.1257 17 N3 3.4030 -3.7460 -0.7564 N.3 1 noname 0.0257 18 O5 4.9176 -3.0273 -3.4822 O.3 1 noname -0.3857 19 C11 3.2875 -4.4453 0.3950 C.2 1 noname 0.1238 20 C12 2.2401 -3.9354 -1.4504 C.2 1 noname -0.0362 21 N4 4.1465 -4.6209 1.4448 N.2 1 noname -0.2441 22 C13 2.0027 -5.0073 0.3668 C.2 1 noname 0.0254 23 N5 1.3777 -4.7059 -0.7658 N.2 1 noname -0.2172 24 C14 3.7314 -5.3560 2.5294 C.2 1 noname 0.0503 25 C15 1.5813 -5.7537 1.4840 C.2 1 noname 0.0729 26 N6 2.4649 -5.8887 2.5150 N.2 1 noname -0.2575 27 N7 0.3625 -6.3086 1.5327 N.3 1 noname -0.1031 28 H1 7.5069 2.0573 6.9995 H 1 noname 0.2213 29 H2 5.3159 3.2600 3.9084 H 1 noname 0.0572 30 H3 8.2271 3.0499 3.3171 H 1 noname 0.1191 31 H4 7.2195 4.4800 3.3171 H 1 noname 0.1191 32 H5 7.2245 0.8986 3.6463 H 1 noname 0.0301 33 H6 5.3528 0.8150 3.8792 H 1 noname 0.0301 34 H7 5.0475 1.8414 1.7933 H 1 noname 0.0431 35 H8 6.9191 1.9250 1.5604 H 1 noname 0.0431 36 H9 4.8531 0.6202 -0.2079 H 1 noname 0.0458 37 H10 6.7247 0.7038 -0.4407 H 1 noname 0.0458 38 H11 7.4353 -0.6533 2.7488 H 1 noname 0.0394 39 H12 7.2862 -1.5804 1.2367 H 1 noname 0.0394 40 H13 8.1147 -0.0051 1.2367 H 1 noname 0.0394 41 H14 6.7495 -1.7493 -0.4359 H 1 noname 0.0646 42 H15 5.3128 -0.1154 -2.5354 H 1 noname 0.0657 43 H16 5.2969 -3.7267 -1.1163 H 1 noname 0.0853 44 H17 7.4486 -1.6517 -2.2657 H 1 noname 0.2106 45 H18 3.5234 -1.8177 -2.7561 H 1 noname 0.0674 46 H19 4.8119 -3.9435 -3.2157 H 1 noname 0.2107 47 H20 2.0253 -3.5204 -2.4351 H 1 noname 0.1016 48 H21 4.3920 -5.5130 3.3820 H 1 noname 0.1062 49 H22 -0.4592 -5.7217 1.5511 H 1 noname 0.1258 50 H23 0.2657 -7.3138 1.5511 H 1 noname 0.1258 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 8 10 1 10 11 9 1 11 11 12 1 12 11 13 1 13 12 14 1 14 13 15 1 15 13 16 1 16 14 17 1 17 14 16 1 18 16 18 1 19 17 19 1 20 17 20 1 21 19 21 2 22 19 22 1 23 20 23 2 24 21 24 1 25 22 25 2 26 22 23 1 27 24 26 2 28 25 27 1 29 25 26 1 30 3 28 1 31 4 29 1 32 5 30 1 33 5 31 1 34 6 32 1 35 6 33 1 36 7 34 1 37 7 35 1 38 9 36 1 39 9 37 1 40 10 38 1 41 10 39 1 42 10 40 1 43 11 41 1 44 13 42 1 45 14 43 1 46 15 44 1 47 16 45 1 48 18 46 1 49 20 47 1 50 24 48 1 51 27 49 1 52 27 50 1 @SUBSTRUCTURE 1 noname 1