REMARK Name = BDB042399 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.009 1.040 0.244 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -2.316 -0.007 -0.412 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -1.028 0.217 -0.912 0.00 0.00 +0.033 A ATOM 4 C LIG 1 -0.382 1.453 -0.744 0.00 0.00 -0.016 A ATOM 5 C LIG 1 -1.073 2.473 -0.070 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -2.369 2.272 0.417 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.781 2.340 3.028 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -6.813 1.084 2.282 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -5.718 0.175 2.697 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -4.304 0.574 2.207 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -4.312 0.763 0.736 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -5.334 1.740 0.299 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -6.728 1.312 0.821 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 0.982 1.671 -1.256 0.00 0.00 -0.016 A ATOM 15 C LIG 1 2.023 0.779 -0.936 0.00 0.00 +0.031 A ATOM 16 C LIG 1 3.331 0.970 -1.410 0.00 0.00 +0.034 A ATOM 17 C LIG 1 3.599 2.073 -2.219 0.00 0.00 +0.023 A ATOM 18 C LIG 1 2.579 2.969 -2.550 0.00 0.00 +0.002 A ATOM 19 C LIG 1 1.284 2.769 -2.072 0.00 0.00 +0.008 A BRANCH 16 20 ATOM 20 N LIG 1 4.298 0.019 -1.022 0.00 0.00 -0.285 N ATOM 21 H LIG 1 3.958 -0.734 -0.438 0.00 0.00 +0.155 HD ATOM 22 C LIG 1 5.637 -0.022 -1.378 0.00 0.00 +0.220 C ATOM 23 O LIG 1 6.209 0.763 -2.127 0.00 0.00 -0.275 OA BRANCH 22 24 ATOM 24 C LIG 1 6.378 -1.192 -0.719 0.00 0.00 +0.080 C ATOM 25 C LIG 1 6.476 -1.001 0.800 0.00 0.00 +0.041 C ATOM 26 C LIG 1 7.551 0.016 1.162 0.00 0.00 +0.160 C ATOM 27 O LIG 1 8.806 -0.382 0.617 0.00 0.00 -0.380 OA ATOM 28 C LIG 1 8.786 -0.390 -0.810 0.00 0.00 +0.160 C ATOM 29 C LIG 1 7.771 -1.405 -1.325 0.00 0.00 +0.041 C ENDBRANCH 22 24 ENDBRANCH 16 20 ENDBRANCH 4 14 BRANCH 2 30 ATOM 30 N LIG 1 -3.012 -1.227 -0.612 0.00 0.00 -0.296 N ATOM 31 H LIG 1 -3.885 -1.162 -0.079 0.00 0.00 +0.154 HD BRANCH 30 32 ATOM 32 C LIG 1 -2.503 -2.550 -0.526 0.00 0.00 +0.148 A ATOM 33 C LIG 1 -3.406 -3.590 -0.777 0.00 0.00 +0.102 A ATOM 34 C LIG 1 -2.869 -4.855 -0.574 0.00 0.00 +0.155 A ATOM 35 CL LIG 1 -3.839 -6.271 -0.738 0.00 0.00 -0.060 Cl ATOM 36 N LIG 1 -1.587 -5.125 -0.274 0.00 0.00 -0.222 NA ATOM 37 C LIG 1 -0.813 -4.049 -0.133 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -1.203 -2.773 -0.242 0.00 0.00 -0.219 NA BRANCH 33 39 ATOM 39 N LIG 1 -4.785 -3.340 -0.985 0.00 0.00 -0.353 N ATOM 40 H LIG 1 -4.930 -2.469 -1.495 0.00 0.00 +0.143 HD ATOM 41 H LIG 1 -5.261 -4.127 -1.425 0.00 0.00 +0.143 HD ENDBRANCH 33 39 ENDBRANCH 30 32 ENDBRANCH 2 30 TORSDOF 7