REMARK Name = BDB012502 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.188 -0.704 -0.456 0.00 0.00 -0.342 N ATOM 2 C LIG 1 0.846 -0.705 -0.266 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -0.296 0.154 -0.641 0.00 0.00 +0.159 C ATOM 4 N LIG 1 -1.419 -0.634 -0.023 0.00 0.00 -0.253 N ATOM 5 C LIG 1 -0.933 -1.781 0.682 0.00 0.00 +0.254 C ATOM 6 O LIG 1 -1.547 -2.625 1.314 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 0.490 -1.781 0.491 0.00 0.00 +0.064 A ATOM 8 C LIG 1 1.658 -2.474 0.801 0.00 0.00 -0.014 A ATOM 9 C LIG 1 2.713 -1.782 0.227 0.00 0.00 +0.091 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -2.769 -0.304 -0.168 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -3.761 -0.932 0.497 0.00 0.00 +0.118 A ATOM 12 N LIG 1 -5.084 -0.545 0.317 0.00 0.00 -0.285 N ATOM 13 C LIG 1 -5.476 0.476 -0.526 0.00 0.00 +0.164 A ATOM 14 N LIG 1 -6.784 0.610 -0.478 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 -7.271 -0.327 0.401 0.00 0.00 -0.134 NA ATOM 16 C LIG 1 -4.466 1.166 -1.266 0.00 0.00 -0.004 A ATOM 17 C LIG 1 -4.797 2.282 -2.224 0.00 0.00 +0.047 C ATOM 18 C LIG 1 -6.253 -1.018 0.875 0.00 0.00 +0.135 A ATOM 19 C LIG 1 -6.320 -2.128 1.849 0.00 0.00 +0.088 C ATOM 20 C LIG 1 -3.180 0.775 -1.084 0.00 0.00 +0.032 A ENDBRANCH 4 10 BRANCH 1 25 ATOM 21 C LIG 1 6.547 2.381 -0.205 0.00 0.00 +0.109 C ATOM 22 C LIG 1 6.170 1.330 -1.214 0.00 0.00 +0.213 C ATOM 23 N LIG 1 4.831 1.055 -1.297 0.00 0.00 -0.298 N ATOM 24 C LIG 1 3.775 1.233 -0.310 0.00 0.00 +0.134 C ATOM 25 C LIG 1 2.923 0.323 -1.210 0.00 0.00 +0.122 C ATOM 26 C LIG 1 4.223 -0.134 -1.888 0.00 0.00 +0.134 C ATOM 27 O LIG 1 7.011 0.756 -1.902 0.00 0.00 -0.276 OA ENDBRANCH 1 25 BRANCH 3 28 ATOM 28 C LIG 1 -0.153 1.564 -0.086 0.00 0.00 -0.021 A ATOM 29 C LIG 1 0.084 2.638 -0.963 0.00 0.00 +0.007 A ATOM 30 C LIG 1 0.244 3.937 -0.474 0.00 0.00 +0.020 A ATOM 31 C LIG 1 0.173 4.176 0.896 0.00 0.00 +0.041 A ATOM 32 CL LIG 1 0.378 5.774 1.497 0.00 0.00 -0.084 Cl ATOM 33 C LIG 1 -0.057 3.126 1.782 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -0.217 1.827 1.294 0.00 0.00 +0.007 A ENDBRANCH 3 28 BRANCH 8 35 ATOM 35 C LIG 1 1.772 -3.747 1.659 0.00 0.00 +0.021 C ATOM 36 C LIG 1 1.027 -4.984 1.233 0.00 0.00 +0.009 C ATOM 37 C LIG 1 2.522 -4.936 1.118 0.00 0.00 +0.009 C ENDBRANCH 8 35 TORSDOF 4