REMARK Name = BDB002836 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.756 -0.252 1.309 0.00 0.00 -0.203 N ATOM 2 H LIG 1 -0.233 -0.288 2.179 0.00 0.00 +0.178 HD ATOM 3 C LIG 1 -0.047 -0.010 0.138 0.00 0.00 +0.263 C ATOM 4 O LIG 1 -0.517 0.410 -0.915 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.419 -0.262 0.226 0.00 0.00 +0.042 A ATOM 6 C LIG 1 2.276 0.506 -0.573 0.00 0.00 +0.062 A ATOM 7 C LIG 1 3.653 0.301 -0.511 0.00 0.00 +0.163 A ATOM 8 O LIG 1 4.433 1.111 -1.296 0.00 0.00 -0.485 OA ATOM 9 C LIG 1 5.810 1.050 -0.908 0.00 0.00 +0.270 C ATOM 10 C LIG 1 6.242 -0.391 -0.691 0.00 0.00 +0.270 C ATOM 11 O LIG 1 5.518 -0.978 0.398 0.00 0.00 -0.485 OA ATOM 12 C LIG 1 4.178 -0.698 0.315 0.00 0.00 +0.162 A ATOM 13 C LIG 1 3.330 -1.467 1.109 0.00 0.00 +0.050 A ATOM 14 C LIG 1 1.949 -1.256 1.063 0.00 0.00 +0.017 A ENDBRANCH 3 5 BRANCH 1 16 ATOM 15 C LIG 1 -2.902 -0.063 0.504 0.00 0.00 +0.145 C ATOM 16 N LIG 1 -2.084 0.038 1.507 0.00 0.00 -0.187 NA BRANCH 15 19 ATOM 17 C LIG 1 -5.016 -0.148 -1.813 0.00 0.00 +0.045 C ATOM 18 C LIG 1 -5.271 0.231 -0.390 0.00 0.00 -0.035 A ATOM 19 C LIG 1 -4.312 0.264 0.616 0.00 0.00 +0.035 A ATOM 20 S LIG 1 -4.975 0.758 2.116 0.00 0.00 -0.095 S ATOM 21 C LIG 1 -6.535 0.928 1.451 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -6.558 0.618 0.111 0.00 0.00 +0.011 A ENDBRANCH 15 19 ENDBRANCH 1 16 TORSDOF 3