REMARK Name = BDB022799 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.111 2.539 -1.149 0.00 0.00 +0.032 C ATOM 2 C LIG 1 -1.694 3.040 0.185 0.00 0.00 +0.154 C ATOM 3 C LIG 1 -2.538 1.859 0.677 0.00 0.00 +0.166 C ATOM 4 C LIG 1 -3.166 1.268 -0.608 0.00 0.00 +0.120 C ATOM 5 C LIG 1 -2.332 1.835 -1.785 0.00 0.00 +0.040 C ATOM 6 C LIG 1 -0.616 3.689 -2.038 0.00 0.00 +0.017 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -3.283 -0.183 -0.505 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.155 -0.796 0.374 0.00 0.00 +0.146 A ATOM 9 C LIG 1 -4.034 -2.169 0.220 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -4.855 -2.969 1.026 0.00 0.00 +0.129 A ATOM 11 N LIG 1 -5.695 -2.373 1.894 0.00 0.00 -0.220 NA ATOM 12 C LIG 1 -5.711 -1.028 1.945 0.00 0.00 +0.225 A ATOM 13 C LIG 1 -3.043 -2.382 -0.774 0.00 0.00 +0.032 A ATOM 14 N LIG 1 -4.968 -0.157 1.236 0.00 0.00 -0.218 NA ATOM 15 C LIG 1 -2.588 -1.147 -1.190 0.00 0.00 +0.089 A BRANCH 10 16 ATOM 16 N LIG 1 -4.843 -4.356 0.999 0.00 0.00 -0.343 N ATOM 17 H LIG 1 -3.964 -4.772 0.727 0.00 0.00 +0.144 HD ATOM 18 H LIG 1 -5.287 -4.735 1.827 0.00 0.00 +0.144 HD ENDBRANCH 10 16 ENDBRANCH 4 7 BRANCH 2 19 ATOM 19 O LIG 1 -2.565 4.157 -0.027 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 -3.164 4.156 0.750 0.00 0.00 +0.210 HD ENDBRANCH 2 19 BRANCH 3 21 ATOM 21 O LIG 1 -3.527 2.322 1.602 0.00 0.00 -0.387 OA ATOM 22 H LIG 1 -4.143 1.570 1.739 0.00 0.00 +0.210 HD ENDBRANCH 3 21 BRANCH 1 23 ATOM 23 C LIG 1 0.041 1.527 -0.930 0.00 0.00 +0.238 C BRANCH 23 24 ATOM 24 O LIG 1 1.096 2.159 -0.206 0.00 0.00 -0.491 OA BRANCH 24 33 ATOM 25 C LIG 1 7.151 -2.689 1.029 0.00 0.00 +0.047 C ATOM 26 C LIG 1 5.891 -1.945 0.706 0.00 0.00 -0.010 A ATOM 27 C LIG 1 4.834 -2.545 0.026 0.00 0.00 +0.120 A ATOM 28 N LIG 1 3.701 -1.897 -0.299 0.00 0.00 -0.232 NA ATOM 29 C LIG 1 3.568 -0.608 0.056 0.00 0.00 +0.077 A ATOM 30 C LIG 1 4.571 0.086 0.758 0.00 0.00 +0.001 A ATOM 31 C LIG 1 4.385 1.431 1.112 0.00 0.00 +0.013 A ATOM 32 C LIG 1 3.203 2.085 0.768 0.00 0.00 +0.046 A ATOM 33 C LIG 1 2.204 1.408 0.071 0.00 0.00 +0.123 A ATOM 34 C LIG 1 2.400 0.070 -0.276 0.00 0.00 +0.074 A ATOM 35 C LIG 1 5.743 -0.607 1.080 0.00 0.00 +0.016 A BRANCH 27 36 ATOM 36 N LIG 1 4.898 -3.874 -0.392 0.00 0.00 -0.343 N ATOM 37 H LIG 1 5.095 -4.495 0.383 0.00 0.00 +0.144 HD ATOM 38 H LIG 1 4.002 -4.085 -0.824 0.00 0.00 +0.144 HD ENDBRANCH 27 36 ENDBRANCH 24 33 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 8