REMARK Name = BDB012401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.475 1.223 0.322 0.00 0.00 -0.182 N ATOM 2 C LIG 1 -0.304 2.352 0.556 0.00 0.00 +0.217 A ATOM 3 C LIG 1 -1.612 1.927 0.532 0.00 0.00 +0.097 A ATOM 4 C LIG 1 -1.573 0.534 0.281 0.00 0.00 +0.097 A ATOM 5 N LIG 1 -0.306 0.116 0.152 0.00 0.00 -0.162 NA ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -2.699 -0.403 0.158 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -4.021 0.008 0.395 0.00 0.00 +0.011 A ATOM 8 C LIG 1 -5.084 -0.895 0.273 0.00 0.00 +0.020 A ATOM 9 C LIG 1 -4.836 -2.217 -0.086 0.00 0.00 +0.041 A ATOM 10 CL LIG 1 -6.144 -3.324 -0.234 0.00 0.00 -0.084 Cl ATOM 11 C LIG 1 -3.534 -2.646 -0.324 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.473 -1.743 -0.202 0.00 0.00 +0.011 A ENDBRANCH 4 6 BRANCH 1 15 ATOM 13 C LIG 1 3.871 -0.211 -0.069 0.00 0.00 +0.064 A ATOM 14 C LIG 1 2.479 -0.120 0.002 0.00 0.00 +0.063 A ATOM 15 C LIG 1 1.906 1.126 0.249 0.00 0.00 +0.158 A ATOM 16 N LIG 1 2.662 2.243 0.421 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 4.003 2.123 0.347 0.00 0.00 +0.114 A ATOM 18 C LIG 1 4.651 0.930 0.107 0.00 0.00 +0.035 A BRANCH 13 20 ATOM 19 O LIG 1 5.768 -1.646 -0.400 0.00 0.00 -0.245 OA ATOM 20 C LIG 1 4.563 -1.494 -0.327 0.00 0.00 +0.337 C BRANCH 20 21 ATOM 21 O LIG 1 3.715 -2.524 -0.481 0.00 0.00 -0.477 OA ATOM 22 H LIG 1 4.299 -3.295 -0.642 0.00 0.00 +0.295 HD ENDBRANCH 20 21 ENDBRANCH 13 20 ENDBRANCH 1 15 BRANCH 2 23 ATOM 23 O LIG 1 0.199 3.569 0.753 0.00 0.00 -0.492 OA ATOM 24 H LIG 1 -0.538 4.188 0.892 0.00 0.00 +0.294 HD ENDBRANCH 2 23 TORSDOF 5