REMARK Name = BDB058011 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.499 -1.231 -0.898 0.00 0.00 -0.021 A ATOM 2 C LIG 1 1.930 -0.150 -0.210 0.00 0.00 +0.009 A ATOM 3 C LIG 1 0.721 0.411 -0.634 0.00 0.00 +0.013 A ATOM 4 C LIG 1 0.053 -0.124 -1.737 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.611 -1.197 -2.439 0.00 0.00 +0.013 A ATOM 6 C LIG 1 1.821 -1.753 -2.011 0.00 0.00 +0.009 A ENDROOT BRANCH 1 13 ATOM 7 C LIG 1 6.698 1.396 1.488 0.00 0.00 +0.079 A ATOM 8 C LIG 1 6.153 0.222 1.000 0.00 0.00 +0.152 A ATOM 9 O LIG 1 4.916 0.064 0.419 0.00 0.00 -0.451 OA ATOM 10 C LIG 1 4.803 -1.281 0.098 0.00 0.00 +0.176 C ATOM 11 C LIG 1 6.042 -2.012 0.469 0.00 0.00 +0.231 C ATOM 12 O LIG 1 6.315 -3.184 0.328 0.00 0.00 -0.283 OA ATOM 13 C LIG 1 3.752 -1.877 -0.481 0.00 0.00 +0.058 C ATOM 14 C LIG 1 6.877 -0.968 1.051 0.00 0.00 +0.068 A ATOM 15 C LIG 1 8.152 -1.051 1.575 0.00 0.00 +0.015 A ATOM 16 C LIG 1 8.713 0.126 2.074 0.00 0.00 +0.002 A ATOM 17 C LIG 1 7.994 1.338 2.035 0.00 0.00 +0.017 A BRANCH 7 21 ATOM 18 N LIG 1 6.625 3.818 1.342 0.00 0.00 -0.325 N ATOM 19 H LIG 1 6.071 4.656 1.208 0.00 0.00 +0.145 HD ATOM 20 H LIG 1 7.582 3.840 1.021 0.00 0.00 +0.145 HD ATOM 21 C LIG 1 5.918 2.654 1.467 0.00 0.00 +0.245 C ATOM 22 O LIG 1 4.697 2.664 1.545 0.00 0.00 -0.270 OA ENDBRANCH 7 21 ENDBRANCH 1 13 BRANCH 4 23 ATOM 23 C LIG 1 -1.215 0.500 -2.184 0.00 0.00 +0.247 C ATOM 24 N LIG 1 -2.288 -0.322 -2.530 0.00 0.00 -0.288 N ATOM 25 C LIG 1 -2.549 -1.602 -1.848 0.00 0.00 +0.184 C ATOM 26 C LIG 1 -3.779 -1.486 -1.010 0.00 0.00 +0.151 A ATOM 27 N LIG 1 -4.643 -0.424 -1.095 0.00 0.00 -0.312 N ATOM 28 C LIG 1 -5.650 -0.659 -0.203 0.00 0.00 +0.134 A ATOM 29 N LIG 1 -5.422 -1.823 0.375 0.00 0.00 -0.134 NA ATOM 30 C LIG 1 -4.449 0.706 -1.981 0.00 0.00 +0.144 C ATOM 31 N LIG 1 -4.250 -2.341 -0.130 0.00 0.00 -0.133 NA ATOM 32 C LIG 1 -3.475 0.326 -3.094 0.00 0.00 +0.130 C ATOM 33 O LIG 1 -1.270 1.725 -2.263 0.00 0.00 -0.270 OA BRANCH 28 34 ATOM 34 C LIG 1 -6.799 0.266 0.030 0.00 0.00 +0.080 C BRANCH 34 35 ATOM 35 C LIG 1 -7.699 -0.108 1.173 0.00 0.00 -0.004 C ATOM 36 C LIG 1 -8.589 0.927 1.815 0.00 0.00 +0.004 C ATOM 37 C LIG 1 -7.411 0.377 2.571 0.00 0.00 +0.004 C ENDBRANCH 34 35 ENDBRANCH 28 34 ENDBRANCH 4 23 TORSDOF 5