REMARK Name = BDB021154 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.115 0.076 0.428 0.00 0.00 -0.219 N ATOM 2 C LIG 1 0.656 0.275 -0.825 0.00 0.00 +0.258 C ATOM 3 O LIG 1 0.065 0.494 -1.867 0.00 0.00 -0.269 OA ATOM 4 C LIG 1 2.105 0.109 -0.711 0.00 0.00 +0.091 A ATOM 5 C LIG 1 2.363 -0.269 0.590 0.00 0.00 +0.053 A ATOM 6 C LIG 1 3.641 -0.536 1.048 0.00 0.00 +0.014 A ATOM 7 C LIG 1 4.690 -0.406 0.135 0.00 0.00 +0.004 A ATOM 8 C LIG 1 4.438 -0.018 -1.196 0.00 0.00 +0.046 A ATOM 9 C LIG 1 3.132 0.241 -1.624 0.00 0.00 +0.130 A ATOM 10 C LIG 1 1.092 -0.324 1.302 0.00 0.00 +0.255 C ATOM 11 O LIG 1 1.021 -0.665 2.468 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -1.718 -0.147 2.157 0.00 0.00 +0.042 C ATOM 13 C LIG 1 -1.352 0.017 0.665 0.00 0.00 +0.119 C ATOM 14 C LIG 1 -1.870 -1.244 -0.056 0.00 0.00 +0.243 C ATOM 15 O LIG 1 -1.187 -2.252 -0.237 0.00 0.00 -0.273 OA ATOM 16 N LIG 1 -3.193 -1.236 -0.434 0.00 0.00 -0.255 N ATOM 17 H LIG 1 -3.509 -2.073 -0.905 0.00 0.00 +0.158 HD ATOM 18 C LIG 1 -4.045 -0.164 -0.516 0.00 0.00 +0.219 C ATOM 19 O LIG 1 -5.150 -0.279 -1.040 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 -3.587 1.129 0.114 0.00 0.00 +0.099 C ATOM 21 C LIG 1 -2.071 1.264 0.100 0.00 0.00 +0.045 C ENDBRANCH 1 13 BRANCH 9 22 ATOM 22 O LIG 1 2.882 0.621 -2.904 0.00 0.00 -0.506 OA ATOM 23 H LIG 1 3.702 0.599 -3.425 0.00 0.00 +0.292 HD ENDBRANCH 9 22 TORSDOF 2