REMARK Name = BDB060262 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.076 4.542 0.681 0.00 0.00 +0.161 C ATOM 2 C LIG 1 -1.214 3.293 0.909 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -0.067 3.391 1.357 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -1.709 2.035 0.732 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -1.009 1.326 0.927 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -3.031 1.528 0.296 0.00 0.00 +0.170 C ATOM 7 C LIG 1 -3.186 1.731 -1.234 0.00 0.00 +0.237 C ATOM 8 O LIG 1 -3.046 2.853 -1.737 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.502 0.658 -2.031 0.00 0.00 -0.286 N ATOM 10 C LIG 1 -3.485 -0.769 -1.698 0.00 0.00 +0.165 C ATOM 11 C LIG 1 -4.397 -1.378 -2.763 0.00 0.00 +0.070 C ATOM 12 C LIG 1 -4.072 -0.545 -3.998 0.00 0.00 +0.186 C ATOM 13 F LIG 1 -2.959 -1.061 -4.583 0.00 0.00 -0.244 F ATOM 14 C LIG 1 -2.045 -1.338 -1.791 0.00 0.00 +0.234 C ATOM 15 O LIG 1 -1.056 -0.635 -2.007 0.00 0.00 -0.274 OA ATOM 16 N LIG 1 -1.890 -2.687 -1.606 0.00 0.00 -0.302 N ATOM 17 H LIG 1 -0.976 -2.998 -1.918 0.00 0.00 +0.150 HD ATOM 18 C LIG 1 -2.403 -3.378 -0.430 0.00 0.00 +0.159 C ATOM 19 C LIG 1 -1.535 -3.086 0.830 0.00 0.00 +0.234 C ATOM 20 O LIG 1 -2.099 -2.611 1.831 0.00 0.00 -0.274 OA ATOM 21 N LIG 1 -0.202 -3.291 0.982 0.00 0.00 -0.300 N ATOM 22 H LIG 1 0.073 -2.996 1.916 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 0.869 -4.034 0.275 0.00 0.00 +0.187 C ATOM 24 C LIG 1 1.067 -3.490 -1.140 0.00 0.00 +0.236 C ATOM 25 O LIG 1 0.485 -3.993 -2.105 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 1.748 -2.324 -1.332 0.00 0.00 -0.305 N ATOM 27 H LIG 1 1.812 -2.069 -2.314 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 2.671 -1.668 -0.413 0.00 0.00 +0.200 C ATOM 29 C LIG 1 4.042 -2.339 -0.463 0.00 0.00 +0.231 C ATOM 30 O LIG 1 4.175 -3.523 -0.778 0.00 0.00 -0.274 OA ATOM 31 N LIG 1 5.145 -1.637 -0.085 0.00 0.00 -0.303 N ATOM 32 H LIG 1 5.998 -2.131 -0.332 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 5.288 -0.203 0.213 0.00 0.00 +0.159 C ATOM 34 C LIG 1 5.668 0.555 -1.077 0.00 0.00 +0.234 C ATOM 35 O LIG 1 6.117 -0.029 -2.068 0.00 0.00 -0.274 OA ATOM 36 N LIG 1 5.635 1.921 -1.125 0.00 0.00 -0.302 N ATOM 37 H LIG 1 6.079 2.204 -1.994 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 4.514 2.832 -0.772 0.00 0.00 +0.164 C ATOM 39 C LIG 1 3.249 2.502 -1.592 0.00 0.00 +0.090 C ATOM 40 C LIG 1 2.253 3.607 -1.649 0.00 0.00 +0.085 A ATOM 41 N LIG 1 2.646 4.917 -1.550 0.00 0.00 -0.134 NA ATOM 42 N LIG 1 1.567 5.672 -1.441 0.00 0.00 -0.065 NA ATOM 43 N LIG 1 0.499 4.853 -1.498 0.00 0.00 -0.251 N ATOM 44 C LIG 1 -0.834 5.407 -1.402 0.00 0.00 +0.147 C ATOM 45 C LIG 1 0.880 3.556 -1.700 0.00 0.00 +0.133 A ATOM 46 C LIG 1 -3.761 0.844 -3.455 0.00 0.00 +0.145 C ATOM 47 C LIG 1 -1.277 5.693 0.039 0.00 0.00 +0.055 C ENDROOT BRANCH 1 50 ATOM 48 C LIG 1 -4.054 5.840 3.663 0.00 0.00 +0.109 C ATOM 49 C LIG 1 -3.770 5.521 2.223 0.00 0.00 +0.211 C ATOM 50 N LIG 1 -2.546 4.931 2.013 0.00 0.00 -0.304 N ATOM 51 H LIG 1 -1.882 4.871 2.778 0.00 0.00 +0.149 HD ATOM 52 O LIG 1 -4.569 5.754 1.325 0.00 0.00 -0.276 OA ENDBRANCH 1 50 BRANCH 38 53 ATOM 53 C LIG 1 4.237 3.018 0.745 0.00 0.00 +0.231 C ATOM 54 O LIG 1 4.689 2.280 1.618 0.00 0.00 -0.274 OA ATOM 55 N LIG 1 3.460 4.082 1.099 0.00 0.00 -0.328 N ATOM 56 H LIG 1 3.235 4.228 2.073 0.00 0.00 +0.145 HD ATOM 57 H LIG 1 3.062 4.732 0.425 0.00 0.00 +0.145 HD ENDBRANCH 38 53 BRANCH 23 58 ATOM 58 C LIG 1 0.685 -5.564 0.311 0.00 0.00 +0.141 C ATOM 59 C LIG 1 1.953 -6.298 -0.113 0.00 0.00 +0.040 C BRANCH 58 60 ATOM 60 O LIG 1 0.392 -6.002 1.647 0.00 0.00 -0.390 OA ATOM 61 H LIG 1 -0.242 -5.381 2.043 0.00 0.00 +0.210 HD ENDBRANCH 58 60 ENDBRANCH 23 58 BRANCH 6 62 ATOM 62 C LIG 1 -4.214 2.145 1.053 0.00 0.00 +0.152 C BRANCH 62 63 ATOM 63 C LIG 1 -5.412 1.243 1.064 0.00 0.00 +0.307 C ATOM 64 O LIG 1 -5.577 0.221 0.423 0.00 0.00 -0.251 OA BRANCH 63 65 ATOM 65 O LIG 1 -6.393 1.716 1.860 0.00 0.00 -0.481 OA ATOM 66 H LIG 1 -7.144 1.104 1.731 0.00 0.00 +0.295 HD ENDBRANCH 63 65 ENDBRANCH 62 63 ENDBRANCH 6 62 BRANCH 18 67 ATOM 67 C LIG 1 -2.703 -4.848 -0.730 0.00 0.00 +0.043 C BRANCH 67 68 ATOM 68 C LIG 1 -3.174 -5.602 0.511 0.00 0.00 +0.123 C BRANCH 68 69 ATOM 69 C LIG 1 -3.547 -7.025 0.209 0.00 0.00 +0.305 C ATOM 70 O LIG 1 -3.840 -7.509 -0.875 0.00 0.00 -0.251 OA BRANCH 69 71 ATOM 71 O LIG 1 -3.576 -7.778 1.329 0.00 0.00 -0.481 OA ATOM 72 H LIG 1 -3.854 -8.667 1.016 0.00 0.00 +0.295 HD ENDBRANCH 69 71 ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 18 67 BRANCH 33 73 ATOM 73 C LIG 1 6.428 -0.036 1.231 0.00 0.00 +0.043 C BRANCH 73 74 ATOM 74 C LIG 1 6.066 -0.578 2.618 0.00 0.00 +0.123 C BRANCH 74 75 ATOM 75 C LIG 1 7.166 -0.315 3.613 0.00 0.00 +0.305 C ATOM 76 O LIG 1 8.305 0.051 3.381 0.00 0.00 -0.251 OA BRANCH 75 77 ATOM 77 O LIG 1 6.771 -0.559 4.879 0.00 0.00 -0.481 OA ATOM 78 H LIG 1 7.577 -0.368 5.406 0.00 0.00 +0.295 HD ENDBRANCH 75 77 ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 33 73 TORSDOF 15