REMARK Name = BDB017778 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.824 -0.349 0.000 0.00 0.00 -0.010 A ATOM 2 C LIG 1 -1.952 -1.764 -0.243 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -0.720 -2.220 -0.699 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -0.480 -3.548 -1.069 0.00 0.00 +0.064 A ATOM 5 C LIG 1 -1.538 -4.443 -0.944 0.00 0.00 +0.125 A ATOM 6 C LIG 1 -2.780 -4.041 -0.474 0.00 0.00 +0.039 A ATOM 7 F LIG 1 -1.351 -5.726 -1.280 0.00 0.00 -0.205 F ATOM 8 N LIG 1 0.127 -1.143 -0.700 0.00 0.00 -0.351 N ATOM 9 H LIG 1 1.081 -1.211 -1.024 0.00 0.00 +0.166 HD ATOM 10 C LIG 1 -2.998 -2.705 -0.116 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -0.472 -0.031 -0.164 0.00 0.00 +0.087 A ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 0.215 1.206 0.102 0.00 0.00 +0.159 A ATOM 13 N LIG 1 1.523 1.418 0.504 0.00 0.00 -0.321 N ATOM 14 C LIG 1 1.666 2.764 0.804 0.00 0.00 +0.069 A ATOM 15 C LIG 1 0.441 3.322 0.465 0.00 0.00 +0.092 A ATOM 16 C LIG 1 0.232 4.697 0.618 0.00 0.00 +0.068 A ATOM 17 C LIG 1 1.277 5.462 1.133 0.00 0.00 +0.126 A ATOM 18 C LIG 1 2.498 4.897 1.487 0.00 0.00 +0.040 A ATOM 19 F LIG 1 1.096 6.779 1.312 0.00 0.00 -0.205 F ATOM 20 C LIG 1 2.723 3.525 1.327 0.00 0.00 +0.031 A ATOM 21 N LIG 1 -0.420 2.356 0.024 0.00 0.00 -0.226 NA BRANCH 13 22 ATOM 22 C LIG 1 2.606 0.463 0.659 0.00 0.00 +0.146 C BRANCH 22 23 ATOM 23 C LIG 1 3.731 0.658 -0.384 0.00 0.00 +0.102 C ATOM 24 N LIG 1 4.849 -0.268 -0.159 0.00 0.00 -0.289 N ATOM 25 C LIG 1 5.784 -0.028 0.832 0.00 0.00 +0.237 C ATOM 26 O LIG 1 5.604 0.882 1.647 0.00 0.00 -0.274 OA ATOM 27 C LIG 1 4.963 -1.233 -1.254 0.00 0.00 +0.183 C ATOM 28 C LIG 1 3.666 -1.067 -2.026 0.00 0.00 +0.266 C ATOM 29 F LIG 1 2.683 -1.827 -1.480 0.00 0.00 -0.204 F ATOM 30 F LIG 1 3.772 -1.404 -3.320 0.00 0.00 -0.204 F ATOM 31 C LIG 1 3.318 0.395 -1.840 0.00 0.00 +0.101 C BRANCH 25 32 ATOM 32 C LIG 1 7.049 -0.927 0.869 0.00 0.00 +0.162 C BRANCH 32 33 ATOM 33 N LIG 1 8.189 -0.048 1.033 0.00 0.00 -0.302 N ATOM 34 H LIG 1 8.471 0.238 1.962 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 8.650 0.713 -0.022 0.00 0.00 +0.230 C ATOM 36 O LIG 1 8.226 0.579 -1.168 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 C LIG 1 9.678 1.785 0.400 0.00 0.00 +0.137 C ATOM 38 C LIG 1 10.251 2.542 -0.798 0.00 0.00 +0.034 C BRANCH 37 39 ATOM 39 N LIG 1 10.708 1.221 1.310 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 11.299 1.988 1.637 0.00 0.00 +0.122 HD ATOM 41 C LIG 1 11.563 0.221 0.679 0.00 0.00 +0.101 C ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 7.083 -1.955 1.970 0.00 0.00 +0.018 C ATOM 43 C LIG 1 5.839 -2.538 2.601 0.00 0.00 +0.006 C ATOM 44 C LIG 1 6.731 -1.625 3.402 0.00 0.00 +0.006 C ENDBRANCH 32 42 ENDBRANCH 25 32 ENDBRANCH 22 23 ENDBRANCH 13 22 ENDBRANCH 11 12 BRANCH 1 45 ATOM 45 C LIG 1 -2.957 0.561 0.425 0.00 0.00 +0.060 C BRANCH 45 48 ATOM 46 C LIG 1 -6.303 0.932 -0.072 0.00 0.00 +0.237 C ATOM 47 N LIG 1 -5.123 1.600 -0.322 0.00 0.00 -0.291 N ATOM 48 C LIG 1 -3.815 1.079 -0.765 0.00 0.00 +0.086 C ATOM 49 C LIG 1 -3.224 2.290 -1.492 0.00 0.00 +0.100 C ATOM 50 C LIG 1 -3.696 3.472 -0.659 0.00 0.00 +0.266 C ATOM 51 F LIG 1 -2.888 3.702 0.396 0.00 0.00 -0.204 F ATOM 52 F LIG 1 -3.734 4.603 -1.397 0.00 0.00 -0.204 F ATOM 53 C LIG 1 -5.078 3.056 -0.177 0.00 0.00 +0.183 C ATOM 54 O LIG 1 -7.226 1.508 0.512 0.00 0.00 -0.274 OA BRANCH 46 55 ATOM 55 C LIG 1 -6.441 -0.537 -0.554 0.00 0.00 +0.162 C BRANCH 55 57 ATOM 56 C LIG 1 -8.879 -0.960 -0.187 0.00 0.00 +0.230 C ATOM 57 N LIG 1 -7.552 -1.184 0.150 0.00 0.00 -0.302 N ATOM 58 H LIG 1 -7.390 -1.340 1.134 0.00 0.00 +0.150 HD ATOM 59 O LIG 1 -9.247 -0.410 -1.222 0.00 0.00 -0.274 OA BRANCH 56 60 ATOM 60 C LIG 1 -9.879 -1.508 0.860 0.00 0.00 +0.137 C ATOM 61 C LIG 1 -9.914 -3.033 0.773 0.00 0.00 +0.034 C BRANCH 60 63 ATOM 62 C LIG 1 -11.372 0.403 1.035 0.00 0.00 +0.101 C ATOM 63 N LIG 1 -11.246 -0.992 0.619 0.00 0.00 -0.309 NA ATOM 64 H LIG 1 -11.401 -1.027 -0.396 0.00 0.00 +0.122 HD ENDBRANCH 60 63 ENDBRANCH 56 60 ENDBRANCH 55 57 BRANCH 55 65 ATOM 65 C LIG 1 -6.561 -0.674 -2.052 0.00 0.00 +0.018 C ATOM 66 C LIG 1 -5.500 -1.342 -2.903 0.00 0.00 +0.006 C ATOM 67 C LIG 1 -6.812 -2.031 -2.679 0.00 0.00 +0.006 C ENDBRANCH 55 65 ENDBRANCH 46 55 ENDBRANCH 45 48 ENDBRANCH 1 45 TORSDOF 15