REMARK Name = BDB023691 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.211 -2.777 0.312 0.00 0.00 +0.109 C ATOM 2 N LIG 1 0.981 -1.935 1.091 0.00 0.00 -0.316 N ATOM 3 H LIG 1 0.777 -0.951 0.895 0.00 0.00 +0.148 HD ATOM 4 C LIG 1 2.388 -2.315 0.883 0.00 0.00 +0.134 C ATOM 5 C LIG 1 2.945 -2.814 2.221 0.00 0.00 +0.047 C ATOM 6 C LIG 1 2.203 -3.550 -0.042 0.00 0.00 +0.265 C ATOM 7 O LIG 1 3.103 -4.263 -0.465 0.00 0.00 -0.271 OA ATOM 8 N LIG 1 0.853 -3.729 -0.312 0.00 0.00 -0.166 NA ENDROOT BRANCH 1 11 ATOM 9 C LIG 1 -1.529 -0.199 0.414 0.00 0.00 +0.227 C ATOM 10 N LIG 1 -2.049 -1.468 0.668 0.00 0.00 -0.289 N ATOM 11 C LIG 1 -1.313 -2.651 0.200 0.00 0.00 +0.139 C ATOM 12 C LIG 1 -1.876 -2.875 -1.200 0.00 0.00 +0.062 C ATOM 13 C LIG 1 -3.364 -2.551 -1.011 0.00 0.00 +0.134 C ATOM 14 C LIG 1 -3.439 -1.742 0.304 0.00 0.00 +0.139 C ATOM 15 O LIG 1 -0.445 -0.062 -0.168 0.00 0.00 -0.275 OA BRANCH 13 16 ATOM 16 O LIG 1 -4.109 -3.758 -0.877 0.00 0.00 -0.390 OA ATOM 17 H LIG 1 -4.030 -4.243 -1.718 0.00 0.00 +0.210 HD ENDBRANCH 13 16 BRANCH 9 18 ATOM 18 C LIG 1 -2.229 1.060 0.968 0.00 0.00 +0.146 C BRANCH 18 23 ATOM 19 C LIG 1 -6.432 2.901 -1.318 0.00 0.00 +0.069 C ATOM 20 C LIG 1 -5.144 2.270 -0.954 0.00 0.00 +0.081 A ATOM 21 N LIG 1 -4.406 1.647 -1.879 0.00 0.00 -0.083 NA ATOM 22 O LIG 1 -3.280 1.195 -1.221 0.00 0.00 -0.359 OA ATOM 23 C LIG 1 -3.368 1.499 0.106 0.00 0.00 +0.150 A ATOM 24 C LIG 1 -4.529 2.207 0.317 0.00 0.00 +0.071 A ENDBRANCH 18 23 BRANCH 18 25 ATOM 25 C LIG 1 -2.498 1.077 2.493 0.00 0.00 +0.002 C ATOM 26 C LIG 1 -1.199 0.868 3.284 0.00 0.00 +0.008 C ATOM 27 C LIG 1 -3.565 0.107 3.005 0.00 0.00 +0.008 C ENDBRANCH 18 25 ENDBRANCH 9 18 ENDBRANCH 1 11 BRANCH 4 28 ATOM 28 C LIG 1 3.150 -1.173 0.213 0.00 0.00 -0.016 A ATOM 29 C LIG 1 2.776 -0.724 -1.067 0.00 0.00 +0.007 A ATOM 30 C LIG 1 3.444 0.336 -1.692 0.00 0.00 +0.009 A ATOM 31 C LIG 1 4.512 0.991 -1.066 0.00 0.00 -0.016 A ATOM 32 C LIG 1 4.886 0.547 0.211 0.00 0.00 +0.009 A ATOM 33 C LIG 1 4.217 -0.511 0.840 0.00 0.00 +0.007 A BRANCH 31 34 ATOM 34 C LIG 1 5.209 2.108 -1.719 0.00 0.00 +0.000 A ATOM 35 C LIG 1 6.600 2.147 -1.833 0.00 0.00 +0.119 A ATOM 36 N LIG 1 7.305 3.150 -2.413 0.00 0.00 -0.263 NA ATOM 37 C LIG 1 6.590 4.175 -2.920 0.00 0.00 +0.111 A ATOM 38 C LIG 1 5.208 4.244 -2.870 0.00 0.00 +0.020 A ATOM 39 C LIG 1 4.516 3.197 -2.262 0.00 0.00 +0.011 A ENDBRANCH 31 34 ENDBRANCH 4 28 TORSDOF 7