REMARK Name = BDB049169 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.988 1.486 0.607 0.00 0.00 +0.158 C ENDROOT BRANCH 1 3 ATOM 2 CA LIG 1 -1.935 2.772 -1.447 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -2.054 2.276 -0.146 0.00 0.00 +0.016 A ATOM 4 C LIG 1 -3.352 2.683 0.334 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -3.992 3.362 -0.701 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -5.286 3.887 -0.585 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -5.943 3.714 0.636 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -5.336 3.051 1.697 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -7.537 4.340 0.828 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -4.042 2.534 1.557 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -3.121 3.395 -1.758 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -3.301 3.841 -2.648 0.00 0.00 +0.166 HD BRANCH 2 14 ATOM 13 O LIG 1 0.280 2.222 -2.154 0.00 0.00 -0.243 OA ATOM 14 C LIG 1 -0.824 2.704 -2.353 0.00 0.00 +0.354 C BRANCH 14 15 ATOM 15 OXT LIG 1 -1.129 3.272 -3.538 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -0.299 3.174 -4.051 0.00 0.00 +0.295 HD ENDBRANCH 14 15 ENDBRANCH 2 14 ENDBRANCH 1 3 BRANCH 1 17 ATOM 17 C LIG 1 -0.223 2.393 1.528 0.00 0.00 +0.178 A ATOM 18 N LIG 1 1.142 2.649 1.474 0.00 0.00 -0.195 N ATOM 19 N LIG 1 1.378 3.757 2.224 0.00 0.00 -0.039 NA ATOM 20 N LIG 1 0.247 4.032 2.847 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 -0.749 3.195 2.441 0.00 0.00 -0.111 NA BRANCH 18 22 ATOM 22 C LIG 1 2.226 1.967 0.865 0.00 0.00 +0.073 A ATOM 23 C LIG 1 2.153 0.609 0.539 0.00 0.00 +0.073 A ATOM 24 C LIG 1 3.236 -0.046 -0.061 0.00 0.00 +0.123 A ATOM 25 C LIG 1 4.416 0.654 -0.300 0.00 0.00 +0.046 A ATOM 26 C LIG 1 4.512 2.001 0.055 0.00 0.00 +0.006 A ATOM 27 C LIG 1 3.427 2.655 0.640 0.00 0.00 +0.028 A BRANCH 24 28 ATOM 28 O LIG 1 3.017 -1.371 -0.321 0.00 0.00 -0.487 OA BRANCH 28 29 ATOM 29 C LIG 1 3.920 -2.044 -1.204 0.00 0.00 +0.264 C BRANCH 29 30 ATOM 30 C LIG 1 5.120 -2.636 -0.500 0.00 0.00 -0.010 A ATOM 31 C LIG 1 5.041 -3.087 0.826 0.00 0.00 +0.007 A ATOM 32 C LIG 1 6.152 -3.656 1.450 0.00 0.00 +0.000 A ATOM 33 C LIG 1 7.351 -3.792 0.753 0.00 0.00 +0.000 A ATOM 34 C LIG 1 7.439 -3.364 -0.570 0.00 0.00 +0.000 A ATOM 35 C LIG 1 6.328 -2.794 -1.196 0.00 0.00 +0.007 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 18 22 ENDBRANCH 1 17 BRANCH 1 36 ATOM 36 N LIG 1 -1.608 0.379 1.356 0.00 0.00 -0.300 NA ATOM 37 H LIG 1 -0.950 -0.006 2.030 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 -2.182 -0.701 0.531 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -3.194 -1.458 1.409 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -4.341 -2.067 0.599 0.00 0.00 +0.002 C ATOM 41 C LIG 1 -3.978 -3.269 -0.264 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -2.833 -3.042 -1.248 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -1.476 -2.979 -0.557 0.00 0.00 +0.002 C ATOM 44 C LIG 1 -1.068 -1.607 -0.023 0.00 0.00 +0.019 C ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 10