REMARK Name = BDB016012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.317 -0.388 -0.259 0.00 0.00 +0.162 A ATOM 2 N LIG 1 -0.012 -0.254 -0.421 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 -0.778 -1.362 -0.427 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -0.225 -2.631 -0.247 0.00 0.00 +0.043 A ATOM 5 C LIG 1 1.150 -2.659 -0.095 0.00 0.00 +0.125 A ATOM 6 N LIG 1 1.941 -1.568 -0.104 0.00 0.00 -0.235 NA ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 4.334 1.953 -0.199 0.00 0.00 -0.014 A ATOM 8 C LIG 1 3.543 0.791 -0.207 0.00 0.00 +0.020 A ATOM 9 C LIG 1 2.134 0.842 -0.250 0.00 0.00 +0.020 A ATOM 10 C LIG 1 1.538 2.117 -0.282 0.00 0.00 +0.011 A ATOM 11 C LIG 1 2.308 3.282 -0.277 0.00 0.00 +0.001 A ATOM 12 C LIG 1 3.699 3.199 -0.237 0.00 0.00 +0.008 A BRANCH 7 17 ATOM 13 C LIG 1 8.974 0.425 0.700 0.00 0.00 +0.172 C ATOM 14 N LIG 1 7.830 1.182 0.255 0.00 0.00 -0.274 N ATOM 15 N LIG 1 8.017 2.343 -0.397 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 6.773 2.763 -0.645 0.00 0.00 +0.142 A ATOM 17 C LIG 1 5.785 1.875 -0.158 0.00 0.00 +0.020 A ATOM 18 C LIG 1 6.515 0.859 0.425 0.00 0.00 +0.116 A ENDBRANCH 7 17 ENDBRANCH 1 9 BRANCH 4 19 ATOM 19 C LIG 1 -1.005 -3.853 -0.194 0.00 0.00 +0.024 A ATOM 20 C LIG 1 -0.641 -5.053 -0.771 0.00 0.00 +0.116 A ATOM 21 N LIG 1 -1.650 -5.931 -0.494 0.00 0.00 -0.274 N ATOM 22 C LIG 1 -1.730 -7.317 -0.888 0.00 0.00 +0.172 C ATOM 23 N LIG 1 -2.650 -5.388 0.221 0.00 0.00 -0.179 NA ATOM 24 C LIG 1 -2.253 -4.127 0.412 0.00 0.00 +0.143 A ENDBRANCH 4 19 BRANCH 3 25 ATOM 25 N LIG 1 -2.175 -1.210 -0.586 0.00 0.00 -0.328 N ATOM 26 H LIG 1 -2.488 -1.864 -1.302 0.00 0.00 +0.147 HD BRANCH 25 27 ATOM 27 C LIG 1 -2.616 0.159 -0.869 0.00 0.00 +0.107 C BRANCH 27 28 ATOM 28 C LIG 1 -4.152 0.206 -0.875 0.00 0.00 +0.023 C ATOM 29 C LIG 1 -4.658 1.603 -1.241 0.00 0.00 +0.114 C ATOM 30 N LIG 1 -4.880 2.314 0.053 0.00 0.00 -0.181 NA ATOM 31 C LIG 1 -4.646 1.355 1.162 0.00 0.00 +0.109 C ATOM 32 C LIG 1 -4.766 -0.012 0.504 0.00 0.00 +0.023 C BRANCH 30 33 ATOM 33 S LIG 1 -4.164 3.844 0.168 0.00 0.00 +0.029 S ATOM 34 O LIG 1 -2.756 3.650 0.434 0.00 0.00 -0.158 OA ATOM 35 O LIG 1 -4.605 4.614 -0.976 0.00 0.00 -0.158 OA ATOM 36 C LIG 1 -4.944 4.513 1.622 0.00 0.00 +0.215 C ENDBRANCH 30 33 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 3 25 TORSDOF 7