REMARK Name = BDB011268 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.086 -0.050 1.054 0.00 0.00 +0.057 A ATOM 2 N LIG 1 1.257 -0.181 -0.064 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.028 -0.141 0.392 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.387 -0.195 -0.210 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.211 -0.166 1.046 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.405 -0.043 2.211 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.735 0.028 3.384 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.047 -0.043 1.747 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.271 0.020 2.189 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.608 -0.245 1.046 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.353 -0.787 -0.178 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -3.750 -1.312 -1.113 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -5.749 -0.692 -0.161 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -6.501 -1.174 -1.309 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -6.446 -0.282 0.959 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -5.806 0.104 2.066 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.676 0.606 3.463 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.367 0.135 2.094 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -1.654 0.997 -1.122 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -1.622 2.320 -0.643 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -1.854 3.397 -1.502 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.120 3.165 -2.848 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -2.405 4.491 -3.905 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.158 1.864 -3.343 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.925 0.787 -2.485 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 4.365 -1.105 1.208 0.00 0.00 +0.228 A ATOM 27 C LIG 1 3.544 -0.003 1.036 0.00 0.00 +0.078 A ATOM 28 C LIG 1 4.223 1.190 0.913 0.00 0.00 +0.129 A ATOM 29 N LIG 1 5.568 1.298 0.909 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 6.255 0.161 1.043 0.00 0.00 +0.216 A ATOM 31 N LIG 1 5.714 -1.046 1.212 0.00 0.00 -0.179 NA BRANCH 30 32 ATOM 32 N LIG 1 7.631 0.251 1.053 0.00 0.00 -0.327 N ATOM 33 H LIG 1 7.908 1.182 1.329 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 8.023 -0.522 1.570 0.00 0.00 +0.145 HD ENDBRANCH 30 32 BRANCH 26 36 ATOM 35 C LIG 1 4.666 -3.412 1.537 0.00 0.00 +0.279 C ATOM 36 O LIG 1 3.751 -2.336 1.365 0.00 0.00 -0.479 OA ENDBRANCH 26 36 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 1.622 -0.325 -1.474 0.00 0.00 +0.081 C ATOM 38 C LIG 1 2.547 -1.506 -1.763 0.00 0.00 +0.030 C ATOM 39 C LIG 1 2.151 0.976 -2.076 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6