REMARK Name = BDB060445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.420 -1.138 -0.788 0.00 0.00 -0.281 N ATOM 2 H LIG 1 -0.191 -0.402 -0.133 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 0.593 -2.008 -1.144 0.00 0.00 +0.248 C ATOM 4 O LIG 1 0.482 -3.039 -1.796 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 14 ATOM 5 C LIG 1 -5.089 3.441 2.204 0.00 0.00 +0.129 C ATOM 6 N LIG 1 -5.428 2.376 1.292 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -6.081 1.692 1.644 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.448 1.842 0.472 0.00 0.00 +0.306 C ATOM 9 N LIG 1 -4.901 0.789 -0.341 0.00 0.00 -0.255 N ATOM 10 C LIG 1 -4.008 -0.175 -0.944 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -4.501 -1.123 -1.864 0.00 0.00 -0.026 A ATOM 12 C LIG 1 -3.639 -2.086 -2.417 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.286 -2.114 -2.084 0.00 0.00 +0.024 A ATOM 14 C LIG 1 -1.776 -1.192 -1.180 0.00 0.00 +0.035 A ATOM 15 C LIG 1 -5.950 -1.171 -2.263 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -6.612 0.173 -2.044 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -2.642 -0.239 -0.616 0.00 0.00 +0.047 A ATOM 18 C LIG 1 -6.335 0.639 -0.628 0.00 0.00 +0.115 C ATOM 19 O LIG 1 -3.307 2.297 0.491 0.00 0.00 -0.252 OA ENDBRANCH 1 14 BRANCH 3 20 ATOM 20 C LIG 1 1.943 -1.645 -0.625 0.00 0.00 +0.037 A ATOM 21 C LIG 1 2.827 -2.675 -0.284 0.00 0.00 +0.014 A ATOM 22 C LIG 1 4.105 -2.379 0.205 0.00 0.00 +0.011 A ATOM 23 C LIG 1 4.526 -1.049 0.351 0.00 0.00 +0.002 A ATOM 24 C LIG 1 3.636 -0.024 -0.010 0.00 0.00 +0.011 A ATOM 25 C LIG 1 2.357 -0.315 -0.500 0.00 0.00 +0.014 A BRANCH 23 26 ATOM 26 C LIG 1 5.865 -0.724 0.863 0.00 0.00 +0.093 A ATOM 27 N LIG 1 6.215 0.541 1.149 0.00 0.00 -0.164 NA ATOM 28 N LIG 1 7.498 0.475 1.591 0.00 0.00 -0.207 N ATOM 29 C LIG 1 8.197 1.628 1.987 0.00 0.00 +0.244 C ATOM 30 O LIG 1 9.353 1.534 2.384 0.00 0.00 -0.271 OA ATOM 31 C LIG 1 7.420 2.905 1.879 0.00 0.00 +0.114 C ATOM 32 C LIG 1 7.967 -0.818 1.588 0.00 0.00 +0.118 A ATOM 33 C LIG 1 6.945 -1.608 1.125 0.00 0.00 +0.050 A ENDBRANCH 23 26 ENDBRANCH 3 20 TORSDOF 3