REMARK Name = BDB037310 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.339 -0.552 -0.090 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -0.032 -0.750 -0.364 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -1.188 0.171 -0.234 0.00 0.00 +0.083 C ATOM 4 C LIG 1 -2.178 -0.106 -1.377 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -2.374 -1.610 -1.709 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -1.270 -2.482 -1.604 0.00 0.00 -0.254 N ATOM 7 O LIG 1 -3.469 -1.985 -2.151 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -0.124 -1.998 -0.948 0.00 0.00 +0.135 A ATOM 9 N LIG 1 1.126 -2.582 -0.734 0.00 0.00 -0.218 N ATOM 10 N LIG 1 2.058 -1.624 -0.460 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -1.705 -0.005 1.189 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -2.319 -1.185 1.649 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.783 -1.283 2.963 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -2.643 -0.204 3.825 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -3.092 -0.301 5.083 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -2.047 0.974 3.399 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.582 1.074 2.087 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 1.516 -3.941 -0.621 0.00 0.00 +0.067 A ATOM 19 C LIG 1 2.828 -4.311 -0.945 0.00 0.00 +0.028 A ATOM 20 C LIG 1 3.231 -5.641 -0.811 0.00 0.00 +0.002 A ATOM 21 C LIG 1 2.337 -6.596 -0.329 0.00 0.00 +0.000 A ATOM 22 C LIG 1 1.045 -6.221 0.038 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.637 -4.893 -0.096 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 -3.493 0.517 -1.205 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -4.289 -0.112 -1.198 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.654 1.879 -1.138 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -2.707 2.658 -1.140 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.047 2.390 -1.026 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.247 3.629 -0.401 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -6.538 4.165 -0.264 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -7.626 3.449 -0.783 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -7.431 2.222 -1.419 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -6.144 1.692 -1.544 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -6.737 5.507 0.397 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -7.998 5.682 0.884 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -5.902 5.708 1.454 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -6.520 6.543 -0.458 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 -1.347 -3.720 -2.384 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -2.335 -4.746 -1.839 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 1.996 0.666 0.488 0.00 0.00 +0.162 C BRANCH 40 42 ATOM 41 C LIG 1 4.247 1.618 0.645 0.00 0.00 +0.241 C ATOM 42 N LIG 1 3.416 0.612 0.240 0.00 0.00 -0.306 N ATOM 43 H LIG 1 3.778 -0.294 -0.037 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 3.841 2.638 1.189 0.00 0.00 -0.271 OA BRANCH 41 46 ATOM 45 C LIG 1 6.130 0.661 -0.628 0.00 0.00 +0.019 C ATOM 46 C LIG 1 5.705 1.351 0.448 0.00 0.00 +0.021 C BRANCH 46 47 ATOM 47 C LIG 1 6.626 1.822 1.551 0.00 0.00 +0.123 C BRANCH 47 48 ATOM 48 N LIG 1 7.359 3.085 1.372 0.00 0.00 -0.304 NA ATOM 49 C LIG 1 6.474 4.246 1.319 0.00 0.00 +0.104 C ATOM 50 C LIG 1 8.283 3.075 0.245 0.00 0.00 +0.104 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 11