REMARK Name = BDB044412 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.183 -0.767 -1.713 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.126 -0.658 -0.872 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.186 0.135 -1.501 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.887 -1.242 -0.716 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.651 -2.083 0.153 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.234 -0.803 0.080 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -2.910 -0.180 1.479 0.00 0.00 +0.136 C BRANCH 7 8 ATOM 8 O LIG 1 -1.897 -0.885 2.199 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 -1.494 -1.552 1.601 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -2.482 1.292 1.367 0.00 0.00 +0.056 C BRANCH 10 11 ATOM 11 C LIG 1 -2.194 1.966 2.709 0.00 0.00 +0.169 C BRANCH 11 12 ATOM 12 S LIG 1 -3.677 2.378 3.620 0.00 0.00 -0.029 S ATOM 13 O LIG 1 -4.317 1.139 4.023 0.00 0.00 -0.174 OA ATOM 14 O LIG 1 -4.417 3.357 2.842 0.00 0.00 -0.174 OA BRANCH 12 16 ATOM 15 C LIG 1 -4.214 3.398 6.098 0.00 0.00 +0.031 C ATOM 16 C LIG 1 -3.063 3.176 5.117 0.00 0.00 +0.124 C ATOM 17 C LIG 1 -2.360 4.495 4.818 0.00 0.00 +0.031 C ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 -3.759 -2.252 0.214 0.00 0.00 +0.028 C BRANCH 18 19 ATOM 19 C LIG 1 -4.499 -2.785 -1.035 0.00 0.00 -0.009 C ATOM 20 C LIG 1 -5.299 -4.047 -0.683 0.00 0.00 +0.003 C ATOM 21 C LIG 1 -6.164 -4.525 -1.852 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -5.564 -4.220 -3.224 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -4.046 -4.159 -3.169 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -3.552 -3.065 -2.219 0.00 0.00 +0.003 C ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 N LIG 1 1.490 -1.153 -1.177 0.00 0.00 -0.302 N ATOM 26 H LIG 1 1.617 -2.144 -1.000 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.205 -0.278 -0.386 0.00 0.00 +0.234 C ATOM 28 O LIG 1 1.833 0.872 -0.159 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 3.545 -0.848 0.111 0.00 0.00 +0.166 C BRANCH 29 30 ATOM 30 N LIG 1 4.535 0.213 0.029 0.00 0.00 -0.269 N ATOM 31 H LIG 1 4.429 1.004 0.651 0.00 0.00 +0.153 HD ATOM 32 C LIG 1 5.005 0.584 -1.199 0.00 0.00 +0.401 C ATOM 33 O LIG 1 4.812 -0.044 -2.230 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 5.655 1.758 -1.079 0.00 0.00 -0.445 OA BRANCH 34 35 ATOM 35 C LIG 1 6.245 2.414 -2.230 0.00 0.00 +0.107 C ATOM 36 C LIG 1 7.369 1.565 -2.832 0.00 0.00 +0.055 C ATOM 37 C LIG 1 6.851 3.710 -1.668 0.00 0.00 +0.055 C ATOM 38 C LIG 1 5.182 2.782 -3.270 0.00 0.00 +0.055 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 C LIG 1 3.434 -1.507 1.492 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 3.053 -0.593 2.631 0.00 0.00 -0.045 A ATOM 41 C LIG 1 4.023 0.179 3.285 0.00 0.00 +0.004 A ATOM 42 C LIG 1 3.667 1.017 4.343 0.00 0.00 +0.000 A ATOM 43 C LIG 1 2.340 1.085 4.763 0.00 0.00 +0.000 A ATOM 44 C LIG 1 1.369 0.318 4.124 0.00 0.00 +0.000 A ATOM 45 C LIG 1 1.721 -0.515 3.061 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 29 39 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 46 ATOM 46 C LIG 1 -0.043 -1.378 -3.103 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 0.760 -0.706 -4.171 0.00 0.00 +0.038 A ATOM 48 N LIG 1 2.110 -0.449 -4.084 0.00 0.00 -0.348 N ATOM 49 H LIG 1 2.728 -0.657 -3.308 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 2.484 0.186 -5.235 0.00 0.00 +0.196 A ATOM 51 N LIG 1 1.466 0.355 -6.047 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 0.396 -0.204 -5.404 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 19