REMARK Name = BDB004822 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.228 -3.307 -0.536 0.00 0.00 +0.138 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.019 -2.761 -1.266 0.00 0.00 -0.029 A ATOM 3 C LIG 1 0.847 -1.856 -0.628 0.00 0.00 +0.028 A ATOM 4 C LIG 1 1.947 -1.316 -1.298 0.00 0.00 +0.034 A ATOM 5 C LIG 1 2.182 -1.696 -2.624 0.00 0.00 +0.023 A ATOM 6 C LIG 1 1.329 -2.592 -3.272 0.00 0.00 +0.002 A ATOM 7 C LIG 1 0.230 -3.119 -2.598 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 2.843 -0.392 -0.723 0.00 0.00 -0.282 N ATOM 9 H LIG 1 3.604 -0.087 -1.316 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 2.818 0.119 0.560 0.00 0.00 +0.248 C ATOM 11 O LIG 1 2.050 -0.161 1.472 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 3.925 1.101 0.803 0.00 0.00 +0.036 C ATOM 13 C LIG 1 4.857 0.869 1.890 0.00 0.00 +0.010 C ATOM 14 C LIG 1 5.740 1.805 2.272 0.00 0.00 -0.004 C ATOM 15 C LIG 1 5.800 3.152 1.597 0.00 0.00 +0.141 C ATOM 16 CL LIG 1 7.489 3.737 1.572 0.00 0.00 -0.114 Cl ATOM 17 C LIG 1 5.164 3.171 0.182 0.00 0.00 +0.211 C ATOM 18 F LIG 1 6.100 2.889 -0.770 0.00 0.00 -0.239 F ATOM 19 C LIG 1 4.044 2.180 0.008 0.00 0.00 +0.024 C ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 N LIG 1 -2.412 -2.493 -0.809 0.00 0.00 -0.324 N ATOM 21 H LIG 1 -2.372 -2.123 -1.755 0.00 0.00 +0.148 HD BRANCH 20 25 ATOM 22 C LIG 1 -4.977 1.417 0.478 0.00 0.00 +0.063 A ATOM 23 C LIG 1 -3.916 0.521 0.726 0.00 0.00 +0.088 A ATOM 24 C LIG 1 -3.743 -0.549 -0.176 0.00 0.00 +0.041 A ATOM 25 C LIG 1 -2.664 -1.422 0.077 0.00 0.00 +0.130 A ATOM 26 N LIG 1 -1.885 -1.288 1.158 0.00 0.00 -0.220 NA ATOM 27 C LIG 1 -2.119 -0.245 1.949 0.00 0.00 +0.223 A ATOM 28 C LIG 1 -4.634 -0.710 -1.268 0.00 0.00 +0.013 A ATOM 29 C LIG 1 -5.675 0.180 -1.490 0.00 0.00 +0.002 A ATOM 30 N LIG 1 -3.086 0.665 1.782 0.00 0.00 -0.235 NA ATOM 31 C LIG 1 -5.843 1.245 -0.620 0.00 0.00 +0.015 A BRANCH 22 35 ATOM 32 N LIG 1 -4.460 2.841 2.417 0.00 0.00 -0.325 N ATOM 33 H LIG 1 -4.664 3.621 3.024 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 -3.696 2.209 2.642 0.00 0.00 +0.145 HD ATOM 35 C LIG 1 -5.268 2.603 1.345 0.00 0.00 +0.244 C ATOM 36 O LIG 1 -6.208 3.356 1.110 0.00 0.00 -0.270 OA ENDBRANCH 22 35 ENDBRANCH 20 25 ENDBRANCH 1 20 TORSDOF 6