REMARK Name = BDB023690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.163 -2.682 -0.189 0.00 0.00 +0.109 C ATOM 2 N LIG 1 0.929 -1.696 -0.772 0.00 0.00 -0.316 N ATOM 3 H LIG 1 0.645 -0.753 -0.491 0.00 0.00 +0.148 HD ATOM 4 C LIG 1 2.339 -2.058 -0.602 0.00 0.00 +0.134 C ATOM 5 C LIG 1 3.026 -2.092 -1.966 0.00 0.00 +0.047 C ATOM 6 C LIG 1 2.154 -3.515 -0.082 0.00 0.00 +0.265 C ATOM 7 O LIG 1 3.049 -4.336 0.068 0.00 0.00 -0.271 OA ATOM 8 N LIG 1 0.814 -3.749 0.193 0.00 0.00 -0.166 NA ENDROOT BRANCH 1 11 ATOM 9 C LIG 1 -1.751 -0.236 -0.848 0.00 0.00 +0.227 C ATOM 10 N LIG 1 -2.010 -1.598 -0.868 0.00 0.00 -0.289 N ATOM 11 C LIG 1 -1.341 -2.508 0.074 0.00 0.00 +0.139 C ATOM 12 C LIG 1 -2.063 -3.853 -0.102 0.00 0.00 +0.062 C ATOM 13 C LIG 1 -3.450 -3.462 -0.576 0.00 0.00 +0.134 C ATOM 14 C LIG 1 -3.187 -2.237 -1.452 0.00 0.00 +0.139 C ATOM 15 O LIG 1 -0.843 0.213 -0.141 0.00 0.00 -0.275 OA BRANCH 13 16 ATOM 16 O LIG 1 -4.269 -3.098 0.532 0.00 0.00 -0.390 OA ATOM 17 H LIG 1 -4.332 -3.867 1.125 0.00 0.00 +0.210 HD ENDBRANCH 13 16 BRANCH 9 18 ATOM 18 C LIG 1 -2.573 0.670 -1.783 0.00 0.00 +0.146 C BRANCH 18 23 ATOM 19 C LIG 1 -7.148 2.250 -0.120 0.00 0.00 +0.069 C ATOM 20 C LIG 1 -5.733 1.854 -0.296 0.00 0.00 +0.081 A ATOM 21 N LIG 1 -4.883 1.921 0.734 0.00 0.00 -0.083 NA ATOM 22 O LIG 1 -3.665 1.485 0.246 0.00 0.00 -0.359 OA ATOM 23 C LIG 1 -3.791 1.159 -1.069 0.00 0.00 +0.150 A ATOM 24 C LIG 1 -5.090 1.382 -1.462 0.00 0.00 +0.071 A ENDBRANCH 18 23 BRANCH 18 25 ATOM 25 C LIG 1 -1.769 1.838 -2.420 0.00 0.00 +0.002 C ATOM 26 C LIG 1 -0.592 1.310 -3.249 0.00 0.00 +0.008 C ATOM 27 C LIG 1 -1.279 2.920 -1.451 0.00 0.00 +0.008 C ENDBRANCH 18 25 ENDBRANCH 9 18 ENDBRANCH 1 11 BRANCH 4 28 ATOM 28 C LIG 1 3.019 -1.094 0.367 0.00 0.00 -0.016 A ATOM 29 C LIG 1 2.996 0.290 0.113 0.00 0.00 +0.007 A ATOM 30 C LIG 1 3.606 1.200 0.983 0.00 0.00 +0.009 A ATOM 31 C LIG 1 4.273 0.765 2.135 0.00 0.00 -0.016 A ATOM 32 C LIG 1 4.309 -0.615 2.384 0.00 0.00 +0.009 A ATOM 33 C LIG 1 3.695 -1.529 1.516 0.00 0.00 +0.007 A BRANCH 31 34 ATOM 34 C LIG 1 4.909 1.721 3.052 0.00 0.00 +0.000 A ATOM 35 C LIG 1 6.238 1.586 3.456 0.00 0.00 +0.119 A ATOM 36 N LIG 1 6.883 2.430 4.300 0.00 0.00 -0.263 NA ATOM 37 C LIG 1 6.168 3.471 4.774 0.00 0.00 +0.111 A ATOM 38 C LIG 1 4.845 3.707 4.442 0.00 0.00 +0.020 A ATOM 39 C LIG 1 4.213 2.821 3.572 0.00 0.00 +0.011 A ENDBRANCH 31 34 ENDBRANCH 4 28 TORSDOF 7