REMARK Name = BDB044694 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.351 -2.222 -0.157 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.262 -0.840 1.225 0.00 0.00 +0.242 C ATOM 3 N LIG 1 0.042 -1.933 0.449 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -0.730 -2.576 0.289 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.491 0.120 1.346 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 -1.628 -0.939 1.929 0.00 0.00 +0.205 C BRANCH 6 7 ATOM 7 O LIG 1 -2.569 -1.499 0.996 0.00 0.00 -0.355 OA BRANCH 7 8 ATOM 8 C LIG 1 -3.287 -0.500 0.239 0.00 0.00 +0.209 C BRANCH 8 9 ATOM 9 C LIG 1 -4.299 0.269 1.132 0.00 0.00 +0.245 C ATOM 10 N LIG 1 -4.748 1.532 0.732 0.00 0.00 -0.299 N ATOM 11 C LIG 1 -5.685 2.199 1.637 0.00 0.00 +0.110 C ATOM 12 C LIG 1 -6.577 3.193 0.911 0.00 0.00 +0.050 C ATOM 13 C LIG 1 -5.752 4.203 0.119 0.00 0.00 +0.124 C ATOM 14 C LIG 1 -4.834 3.457 -0.848 0.00 0.00 +0.050 C ATOM 15 C LIG 1 -3.971 2.424 -0.130 0.00 0.00 +0.110 C ATOM 16 O LIG 1 -4.707 -0.248 2.177 0.00 0.00 -0.273 OA BRANCH 13 17 ATOM 17 O LIG 1 -6.679 5.040 -0.578 0.00 0.00 -0.351 OA BRANCH 17 18 ATOM 18 C LIG 1 -6.105 6.235 -1.086 0.00 0.00 +0.322 C BRANCH 18 19 ATOM 19 O LIG 1 -7.101 7.069 -1.667 0.00 0.00 -0.357 OA ATOM 20 C LIG 1 -7.985 7.597 -0.685 0.00 0.00 +0.196 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 8 9 BRANCH 8 21 ATOM 21 C LIG 1 -4.056 -1.276 -0.845 0.00 0.00 +0.076 C BRANCH 21 22 ATOM 22 C LIG 1 -4.409 -0.479 -2.076 0.00 0.00 -0.044 A ATOM 23 C LIG 1 -5.723 -0.048 -2.287 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -6.051 0.693 -3.424 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.067 1.010 -4.359 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.757 0.577 -4.164 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -3.428 -0.165 -3.029 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 8 21 ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -1.540 -1.913 3.111 0.00 0.00 +0.041 C BRANCH 28 29 ATOM 29 C LIG 1 -0.770 -1.334 4.303 0.00 0.00 +0.003 C BRANCH 29 31 ATOM 30 C LIG 1 -1.544 -3.127 5.947 0.00 0.00 +0.004 C ATOM 31 C LIG 1 -0.363 -2.395 5.325 0.00 0.00 -0.003 C ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 32 ATOM 32 C LIG 1 1.630 -1.279 -1.371 0.00 0.00 +0.135 C BRANCH 32 33 ATOM 33 O LIG 1 1.784 0.093 -0.981 0.00 0.00 -0.390 OA ATOM 34 H LIG 1 1.303 0.225 -0.132 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 2.862 -1.605 -2.235 0.00 0.00 +0.046 C BRANCH 35 36 ATOM 36 C LIG 1 4.204 -1.843 -1.502 0.00 0.00 +0.080 C BRANCH 36 37 ATOM 37 C LIG 1 4.601 -0.821 -0.433 0.00 0.00 +0.216 C ATOM 38 N LIG 1 4.411 0.505 -0.746 0.00 0.00 -0.315 N ATOM 39 H LIG 1 3.553 0.664 -1.273 0.00 0.00 +0.149 HD ATOM 40 O LIG 1 5.125 -1.188 0.616 0.00 0.00 -0.276 OA BRANCH 38 41 ATOM 41 C LIG 1 4.703 1.510 0.256 0.00 0.00 +0.106 C BRANCH 41 42 ATOM 42 C LIG 1 4.704 2.912 -0.340 0.00 0.00 +0.040 C BRANCH 42 43 ATOM 43 C LIG 1 4.983 3.953 0.740 0.00 0.00 +0.117 C BRANCH 43 44 ATOM 44 N LIG 1 5.004 5.298 0.171 0.00 0.00 -0.355 N ATOM 45 H LIG 1 4.073 5.596 -0.097 0.00 0.00 +0.162 HD BRANCH 44 46 ATOM 46 C LIG 1 6.005 5.773 -0.634 0.00 0.00 +0.206 C ATOM 47 N LIG 1 5.925 6.616 -1.610 0.00 0.00 -0.138 NA BRANCH 46 48 ATOM 48 N LIG 1 7.232 5.278 -0.315 0.00 0.00 -0.369 N ATOM 49 H LIG 1 7.417 5.302 0.678 0.00 0.00 +0.159 HD ATOM 50 H LIG 1 7.971 5.746 -0.832 0.00 0.00 +0.159 HD ENDBRANCH 46 48 BRANCH 47 51 ATOM 51 C LIG 1 4.723 7.118 -1.917 0.00 0.00 +0.208 C ATOM 52 N LIG 1 3.665 7.528 -2.160 0.00 0.00 -0.169 NA ENDBRANCH 47 51 ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 36 37 BRANCH 36 53 ATOM 53 C LIG 1 5.359 -2.109 -2.513 0.00 0.00 -0.005 C ATOM 54 C LIG 1 5.774 -0.888 -3.343 0.00 0.00 +0.008 C ATOM 55 C LIG 1 6.596 -2.699 -1.823 0.00 0.00 +0.008 C ENDBRANCH 36 53 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 1 32 BRANCH 1 56 ATOM 56 C LIG 1 1.375 -3.716 -0.559 0.00 0.00 +0.028 C BRANCH 56 57 ATOM 57 C LIG 1 1.111 -4.721 0.592 0.00 0.00 -0.009 C ATOM 58 C LIG 1 0.996 -6.158 0.041 0.00 0.00 +0.003 C ATOM 59 C LIG 1 2.338 -6.754 -0.376 0.00 0.00 +0.000 C ATOM 60 C LIG 1 3.353 -6.695 0.763 0.00 0.00 +0.000 C ATOM 61 C LIG 1 3.508 -5.277 1.308 0.00 0.00 +0.000 C ATOM 62 C LIG 1 2.162 -4.675 1.714 0.00 0.00 +0.003 C ENDBRANCH 56 57 ENDBRANCH 1 56 TORSDOF 28