REMARK Name = BDB043444 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.400 0.587 -2.123 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.858 0.282 -1.192 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.119 0.236 -2.171 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.505 0.280 -0.916 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.040 0.019 0.192 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.866 -0.303 -0.288 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 2.896 0.353 1.105 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.023 1.894 1.099 0.00 0.00 -0.009 C ATOM 9 C LIG 1 2.964 2.437 2.533 0.00 0.00 +0.003 C ATOM 10 C LIG 1 2.993 3.966 2.575 0.00 0.00 +0.000 C ATOM 11 C LIG 1 3.797 4.596 1.439 0.00 0.00 +0.000 C ATOM 12 C LIG 1 4.887 3.668 0.932 0.00 0.00 +0.000 C ATOM 13 C LIG 1 4.311 2.359 0.389 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 2.711 -1.857 -0.284 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 2.782 -2.275 -1.663 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 2.318 -3.129 -1.728 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 3.772 -2.604 0.572 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 3.422 -2.462 1.945 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 4.240 -2.524 2.469 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 3.852 -4.103 0.216 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 6.223 -4.416 1.130 0.00 0.00 +0.007 C ATOM 22 C LIG 1 4.814 -4.995 1.030 0.00 0.00 -0.015 C ATOM 23 C LIG 1 4.277 -5.372 2.411 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -1.810 0.348 -1.787 0.00 0.00 -0.302 N ATOM 25 H LIG 1 -1.994 -0.097 -0.885 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -2.727 0.120 -2.791 0.00 0.00 +0.233 C ATOM 27 O LIG 1 -2.409 0.188 -3.979 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.184 -0.035 -2.374 0.00 0.00 +0.171 C ATOM 29 N LIG 1 -4.519 -0.841 -1.157 0.00 0.00 -0.150 NA ATOM 30 C LIG 1 -5.998 -0.960 -0.997 0.00 0.00 +0.146 C ATOM 31 C LIG 1 -6.744 0.348 -1.132 0.00 0.00 -0.028 A ATOM 32 C LIG 1 -6.145 1.462 -1.736 0.00 0.00 -0.041 A ATOM 33 C LIG 1 -6.867 2.658 -1.863 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -8.189 2.734 -1.426 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -8.794 1.623 -0.844 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -8.076 0.436 -0.698 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -4.704 1.403 -2.168 0.00 0.00 +0.065 C BRANCH 29 38 ATOM 38 S LIG 1 -3.740 -2.329 -0.985 0.00 0.00 +0.101 S ATOM 39 O LIG 1 -3.113 -2.686 -2.233 0.00 0.00 -0.141 OA ATOM 40 O LIG 1 -4.601 -3.246 -0.278 0.00 0.00 -0.141 OA BRANCH 38 41 ATOM 41 N LIG 1 -2.529 -1.854 0.102 0.00 0.00 -0.162 NA ATOM 42 C LIG 1 -3.017 -1.419 1.457 0.00 0.00 +0.138 C ATOM 43 C LIG 1 -2.983 -2.577 2.461 0.00 0.00 +0.177 C ATOM 44 O LIG 1 -1.679 -3.137 2.665 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 -0.762 -2.829 1.607 0.00 0.00 +0.177 C ATOM 46 C LIG 1 -1.428 -2.877 0.228 0.00 0.00 +0.138 C ENDBRANCH 38 41 ENDBRANCH 29 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 C LIG 1 -0.147 1.992 -2.691 0.00 0.00 +0.087 C BRANCH 47 48 ATOM 48 C LIG 1 -0.221 3.130 -1.716 0.00 0.00 +0.053 A ATOM 49 N LIG 1 0.719 4.144 -1.845 0.00 0.00 -0.230 NA ATOM 50 C LIG 1 0.485 5.099 -0.980 0.00 0.00 +0.156 A ATOM 51 S LIG 1 -0.829 4.821 0.088 0.00 0.00 -0.061 S ATOM 52 C LIG 1 -1.149 3.343 -0.713 0.00 0.00 +0.071 A BRANCH 50 53 ATOM 53 N LIG 1 1.222 6.221 -0.914 0.00 0.00 -0.338 N ATOM 54 H LIG 1 2.125 6.160 -1.372 0.00 0.00 +0.144 HD ATOM 55 H LIG 1 1.234 6.714 -0.030 0.00 0.00 +0.144 HD ENDBRANCH 50 53 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 17