REMARK Name = BDB065185 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.624 -1.915 1.102 0.00 0.00 +0.175 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 3.879 -2.063 2.298 0.00 0.00 +0.164 C ATOM 3 N LIG 1 2.516 -1.704 2.717 0.00 0.00 -0.286 N ATOM 4 C LIG 1 1.500 -2.541 2.223 0.00 0.00 +0.238 C ATOM 5 O LIG 1 1.268 -3.649 2.712 0.00 0.00 -0.273 OA ATOM 6 C LIG 1 2.567 -1.691 4.184 0.00 0.00 +0.140 C ATOM 7 C LIG 1 3.766 -2.558 4.614 0.00 0.00 +0.134 C ATOM 8 C LIG 1 4.341 -3.105 3.315 0.00 0.00 +0.065 C BRANCH 2 11 ATOM 9 N LIG 1 5.521 -2.460 0.527 0.00 0.00 -0.310 N ATOM 10 H LIG 1 6.131 -1.894 1.102 0.00 0.00 +0.149 HD ATOM 11 C LIG 1 4.179 -2.515 0.856 0.00 0.00 +0.234 C ATOM 12 O LIG 1 3.326 -2.941 0.085 0.00 0.00 -0.274 OA BRANCH 9 13 ATOM 13 C LIG 1 5.960 -2.694 -0.832 0.00 0.00 +0.139 C BRANCH 13 17 ATOM 14 C LIG 1 6.695 1.118 -2.745 0.00 0.00 -0.010 A ATOM 15 C LIG 1 5.402 0.581 -2.702 0.00 0.00 +0.009 A ATOM 16 C LIG 1 5.167 -0.658 -2.097 0.00 0.00 +0.006 A ATOM 17 C LIG 1 6.223 -1.381 -1.524 0.00 0.00 -0.030 A ATOM 18 C LIG 1 7.516 -0.840 -1.561 0.00 0.00 +0.006 A ATOM 19 C LIG 1 7.750 0.396 -2.171 0.00 0.00 +0.009 A BRANCH 14 22 ATOM 20 C LIG 1 8.433 1.739 -5.387 0.00 0.00 +0.067 C ATOM 21 C LIG 1 7.707 2.702 -4.518 0.00 0.00 +0.053 A ATOM 22 C LIG 1 6.953 2.402 -3.392 0.00 0.00 +0.042 A ATOM 23 S LIG 1 6.292 3.847 -2.736 0.00 0.00 -0.075 S ATOM 24 C LIG 1 7.054 4.742 -3.980 0.00 0.00 +0.156 A ATOM 25 N LIG 1 7.763 4.051 -4.843 0.00 0.00 -0.252 NA ENDBRANCH 14 22 ENDBRANCH 13 17 ENDBRANCH 9 13 ENDBRANCH 2 11 BRANCH 7 26 ATOM 26 O LIG 1 4.755 -1.741 5.242 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 5.411 -2.340 5.640 0.00 0.00 +0.210 HD ENDBRANCH 7 26 ENDBRANCH 1 4 BRANCH 1 28 ATOM 28 N LIG 1 0.240 -3.046 0.254 0.00 0.00 -0.300 N ATOM 29 H LIG 1 0.093 -3.942 0.708 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 0.511 -3.073 -1.094 0.00 0.00 +0.251 C ATOM 31 O LIG 1 0.863 -2.107 -1.766 0.00 0.00 -0.272 OA BRANCH 30 32 ATOM 32 C LIG 1 0.323 -4.425 -1.711 0.00 0.00 +0.187 C ATOM 33 C LIG 1 1.113 -4.839 -2.927 0.00 0.00 +0.053 C ATOM 34 C LIG 1 -0.358 -4.557 -3.051 0.00 0.00 +0.053 C ATOM 35 F LIG 1 0.042 -5.468 -0.821 0.00 0.00 -0.232 F ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 36 ATOM 36 C LIG 1 -0.611 -1.117 1.675 0.00 0.00 +0.038 C ATOM 37 C LIG 1 -0.131 0.181 2.349 0.00 0.00 +0.025 C ATOM 38 C LIG 1 -1.419 -1.971 2.669 0.00 0.00 +0.025 C BRANCH 36 39 ATOM 39 S LIG 1 -1.746 -0.661 0.243 0.00 0.00 -0.152 S BRANCH 39 40 ATOM 40 C LIG 1 -3.019 0.406 1.011 0.00 0.00 +0.073 C BRANCH 40 41 ATOM 41 C LIG 1 -2.879 1.893 0.612 0.00 0.00 -0.001 C ATOM 42 C LIG 1 -3.864 2.771 1.420 0.00 0.00 +0.004 C ATOM 43 C LIG 1 -5.084 3.262 0.631 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -5.580 2.216 -0.376 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -4.473 1.871 -1.395 0.00 0.00 +0.005 C ATOM 46 C LIG 1 -3.056 2.154 -0.891 0.00 0.00 +0.004 C BRANCH 44 47 ATOM 47 C LIG 1 -6.858 2.664 -1.123 0.00 0.00 +0.088 C BRANCH 47 48 ATOM 48 N LIG 1 -7.991 3.006 -0.245 0.00 0.00 -0.298 NA ATOM 49 C LIG 1 -8.546 1.821 0.447 0.00 0.00 +0.112 C ATOM 50 C LIG 1 -9.784 2.187 1.285 0.00 0.00 +0.175 C ATOM 51 O LIG 1 -10.807 2.783 0.475 0.00 0.00 -0.377 OA ATOM 52 C LIG 1 -10.296 3.960 -0.163 0.00 0.00 +0.175 C ATOM 53 C LIG 1 -9.074 3.633 -1.038 0.00 0.00 +0.112 C ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 1 36 TORSDOF 14