REMARK Name = BDB064165 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.589 -0.161 -1.397 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.989 0.100 -1.047 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.422 -0.166 0.231 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -1.645 -0.615 1.082 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.786 0.278 -2.252 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -1.956 -0.406 -3.342 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.530 -0.072 -2.928 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.654 0.467 -0.654 0.00 0.00 -0.307 N ATOM 9 H LIG 1 1.844 -0.527 -0.696 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.350 0.895 -0.790 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.006 2.043 -0.528 0.00 0.00 -0.274 OA BRANCH 8 17 ATOM 12 C LIG 1 6.352 -0.781 0.397 0.00 0.00 -0.009 A ATOM 13 C LIG 1 6.107 0.124 -0.648 0.00 0.00 +0.013 A ATOM 14 C LIG 1 4.883 0.774 -0.696 0.00 0.00 -0.042 A ATOM 15 C LIG 1 4.393 1.742 -1.726 0.00 0.00 +0.037 C ATOM 16 C LIG 1 3.202 2.382 -0.996 0.00 0.00 +0.032 C ATOM 17 C LIG 1 2.649 1.313 -0.031 0.00 0.00 +0.104 C ATOM 18 C LIG 1 3.897 0.530 0.266 0.00 0.00 -0.024 A ATOM 19 C LIG 1 4.116 -0.365 1.300 0.00 0.00 +0.006 A ATOM 20 C LIG 1 5.352 -1.016 1.364 0.00 0.00 +0.009 A BRANCH 12 23 ATOM 21 C LIG 1 8.545 -0.666 2.765 0.00 0.00 +0.067 C ATOM 22 C LIG 1 8.591 -1.455 1.504 0.00 0.00 +0.053 A ATOM 23 C LIG 1 7.636 -1.474 0.496 0.00 0.00 +0.042 A ATOM 24 S LIG 1 8.148 -2.529 -0.762 0.00 0.00 -0.075 S ATOM 25 C LIG 1 9.571 -2.873 0.124 0.00 0.00 +0.156 A ATOM 26 N LIG 1 9.697 -2.263 1.280 0.00 0.00 -0.252 NA ENDBRANCH 12 23 ENDBRANCH 8 17 ENDBRANCH 1 10 BRANCH 6 27 ATOM 27 O LIG 1 -2.091 -1.826 -3.317 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -3.027 -2.066 -3.154 0.00 0.00 +0.210 HD ENDBRANCH 6 27 BRANCH 3 29 ATOM 29 C LIG 1 -3.894 0.148 0.618 0.00 0.00 +0.164 C BRANCH 29 30 ATOM 30 C LIG 1 -4.071 1.580 1.220 0.00 0.00 -0.011 C ATOM 31 C LIG 1 -3.175 1.822 2.450 0.00 0.00 +0.013 C ATOM 32 C LIG 1 -5.541 1.782 1.648 0.00 0.00 +0.013 C ATOM 33 C LIG 1 -3.750 2.657 0.166 0.00 0.00 +0.013 C ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 N LIG 1 -4.268 -0.902 1.584 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -3.595 -1.027 2.337 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -4.918 -2.083 1.322 0.00 0.00 +0.234 C ATOM 37 O LIG 1 -4.801 -3.037 2.085 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 -5.817 -2.187 0.134 0.00 0.00 +0.133 C ATOM 39 C LIG 1 -7.205 -2.788 0.347 0.00 0.00 +0.033 C ATOM 40 C LIG 1 -7.071 -1.321 0.086 0.00 0.00 +0.033 C BRANCH 38 41 ATOM 41 C LIG 1 -5.167 -2.510 -1.110 0.00 0.00 +0.079 C ATOM 42 N LIG 1 -4.658 -2.688 -2.140 0.00 0.00 -0.195 NA ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 29 34 ENDBRANCH 3 29 TORSDOF 9