REMARK Name = LIG000829 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.143 -2.001 -1.675 0.00 0.00 -0.198 N ATOM 2 H LIG 1 0.179 -2.668 -2.440 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.010 -1.207 -1.533 0.00 0.00 +0.157 A ATOM 4 N LIG 1 -0.808 0.017 -1.028 0.00 0.00 -0.226 NA ATOM 5 C LIG 1 -1.903 0.798 -0.830 0.00 0.00 +0.110 A ATOM 6 C LIG 1 -3.197 0.309 -1.149 0.00 0.00 +0.091 A ATOM 7 C LIG 1 -4.311 1.113 -0.947 0.00 0.00 +0.030 A ATOM 8 C LIG 1 -4.199 2.403 -0.432 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -2.943 2.897 -0.111 0.00 0.00 +0.022 A ATOM 10 N LIG 1 -3.385 -0.929 -1.647 0.00 0.00 -0.250 NA ATOM 11 C LIG 1 -1.813 2.097 -0.311 0.00 0.00 +0.068 A ATOM 12 CL LIG 1 -0.276 2.776 0.112 0.00 0.00 -0.081 Cl ATOM 13 C LIG 1 -2.276 -1.683 -1.819 0.00 0.00 +0.156 A ENDBRANCH 1 3 BRANCH 1 14 ATOM 14 S LIG 1 0.734 -2.676 -0.257 0.00 0.00 +0.074 S ATOM 15 O LIG 1 -0.369 -2.935 0.644 0.00 0.00 -0.150 OA ATOM 16 O LIG 1 1.600 -3.758 -0.681 0.00 0.00 -0.150 OA BRANCH 14 20 ATOM 17 C LIG 1 3.458 0.509 1.570 0.00 0.00 +0.025 A ATOM 18 C LIG 1 3.890 -0.259 0.484 0.00 0.00 +0.024 A ATOM 19 C LIG 1 3.061 -1.234 -0.077 0.00 0.00 +0.030 A ATOM 20 C LIG 1 1.768 -1.406 0.420 0.00 0.00 +0.109 A ATOM 21 C LIG 1 1.306 -0.618 1.475 0.00 0.00 +0.030 A ATOM 22 C LIG 1 2.144 0.355 2.025 0.00 0.00 +0.024 A BRANCH 17 23 ATOM 23 N LIG 1 4.250 1.559 2.047 0.00 0.00 -0.358 N ATOM 24 H LIG 1 4.018 1.855 2.990 0.00 0.00 +0.142 HD ATOM 25 H LIG 1 5.247 1.417 1.919 0.00 0.00 +0.142 HD ENDBRANCH 17 23 ENDBRANCH 14 20 ENDBRANCH 1 14 TORSDOF 4