REMARK Name = BDB058403 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.496 0.003 0.398 0.00 0.00 +0.163 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 0.504 1.046 1.375 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.440 0.280 2.037 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -0.318 0.985 0.268 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.098 1.618 -0.763 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 1.809 1.704 1.289 0.00 0.00 +0.169 C BRANCH 6 9 ATOM 7 N LIG 1 3.803 1.044 0.001 0.00 0.00 -0.301 N ATOM 8 H LIG 1 3.881 2.049 -0.147 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 2.829 0.620 0.879 0.00 0.00 +0.235 C ATOM 10 O LIG 1 2.786 -0.521 1.337 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 5.017 0.259 -0.240 0.00 0.00 +0.182 C BRANCH 11 12 ATOM 12 C LIG 1 6.122 0.855 0.646 0.00 0.00 +0.327 C ATOM 13 O LIG 1 6.210 2.046 0.934 0.00 0.00 -0.249 OA BRANCH 12 15 ATOM 14 C LIG 1 8.027 0.354 1.911 0.00 0.00 +0.280 C ATOM 15 O LIG 1 6.997 -0.113 1.037 0.00 0.00 -0.467 OA ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 5.407 0.337 -1.717 0.00 0.00 +0.045 C BRANCH 16 17 ATOM 17 C LIG 1 6.452 -0.711 -2.105 0.00 0.00 +0.123 C BRANCH 17 18 ATOM 18 C LIG 1 6.768 -0.658 -3.582 0.00 0.00 +0.305 C ATOM 19 O LIG 1 6.402 0.219 -4.346 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 7.538 -1.695 -3.983 0.00 0.00 -0.481 OA ATOM 21 H LIG 1 7.767 -2.325 -3.274 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 22 ATOM 22 C LIG 1 2.193 2.318 2.633 0.00 0.00 +0.152 C BRANCH 22 23 ATOM 23 C LIG 1 3.640 2.709 2.688 0.00 0.00 +0.307 C ATOM 24 O LIG 1 4.419 2.420 3.580 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 4.039 3.415 1.614 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 5.028 3.429 1.686 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 6 22 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 N LIG 1 -2.578 0.503 -0.446 0.00 0.00 -0.299 N ATOM 28 H LIG 1 -2.346 0.639 -1.421 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 -3.525 1.355 0.071 0.00 0.00 +0.261 C ATOM 30 O LIG 1 -3.610 1.605 1.270 0.00 0.00 -0.269 OA BRANCH 29 31 ATOM 31 C LIG 1 -4.407 1.958 -0.902 0.00 0.00 +0.103 A ATOM 32 N LIG 1 -5.348 2.893 -0.531 0.00 0.00 -0.351 N ATOM 33 H LIG 1 -5.472 3.208 0.423 0.00 0.00 +0.166 HD ATOM 34 C LIG 1 -6.074 3.326 -1.614 0.00 0.00 +0.048 A ATOM 35 C LIG 1 -5.594 2.640 -2.731 0.00 0.00 +0.019 A ATOM 36 C LIG 1 -6.198 2.920 -3.972 0.00 0.00 +0.050 A ATOM 37 C LIG 1 -7.234 3.847 -4.082 0.00 0.00 +0.021 A ATOM 38 C LIG 1 -7.685 4.511 -2.944 0.00 0.00 +0.003 A ATOM 39 CL LIG 1 -5.598 2.069 -5.329 0.00 0.00 -0.083 Cl ATOM 40 C LIG 1 -7.114 4.263 -1.689 0.00 0.00 +0.026 A ATOM 41 C LIG 1 -4.550 1.783 -2.269 0.00 0.00 +0.042 A ENDBRANCH 29 31 ENDBRANCH 1 27 BRANCH 1 42 ATOM 42 C LIG 1 -1.013 -1.387 -0.046 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 C LIG 1 -1.963 -2.491 0.354 0.00 0.00 -0.045 A ATOM 44 C LIG 1 -1.762 -3.202 1.547 0.00 0.00 +0.012 A ATOM 45 C LIG 1 -2.645 -4.222 1.943 0.00 0.00 -0.018 A ATOM 46 C LIG 1 -3.754 -4.534 1.126 0.00 0.00 -0.018 A ATOM 47 C LIG 1 -4.636 -5.552 1.522 0.00 0.00 +0.008 A ATOM 48 C LIG 1 -4.428 -6.255 2.709 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -3.335 -5.949 3.515 0.00 0.00 +0.001 A ATOM 50 C LIG 1 -3.951 -3.817 -0.064 0.00 0.00 +0.009 A ATOM 51 C LIG 1 -2.449 -4.939 3.135 0.00 0.00 +0.008 A ATOM 52 C LIG 1 -3.065 -2.807 -0.446 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 17