REMARK Name = BDB038216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.722 -2.315 -2.906 0.00 0.00 -0.299 N ATOM 2 C LIG 1 2.918 -2.595 -1.486 0.00 0.00 +0.110 C ATOM 3 C LIG 1 1.998 -1.711 -0.644 0.00 0.00 +0.050 C ATOM 4 C LIG 1 0.653 -1.455 -1.328 0.00 0.00 +0.122 C ATOM 5 C LIG 1 0.327 -2.547 -2.346 0.00 0.00 +0.050 C ATOM 6 C LIG 1 1.391 -2.587 -3.448 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.229 0.232 -3.262 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.878 0.838 -4.456 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.717 2.184 -5.125 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.806 0.291 -5.110 0.00 0.00 +0.137 A ATOM 11 N LIG 1 3.089 -0.745 -4.628 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.457 -1.269 -3.448 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.522 -0.809 -2.772 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.366 0.707 -2.564 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.402 1.720 -2.580 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 10.333 0.862 2.071 0.00 0.00 +0.186 A ATOM 17 C LIG 1 10.444 -0.627 2.310 0.00 0.00 +0.294 A ATOM 18 O LIG 1 11.171 -1.019 3.225 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 9.738 -1.498 1.466 0.00 0.00 -0.303 N ATOM 20 C LIG 1 8.840 -0.989 0.469 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.780 0.391 0.249 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.943 0.933 -0.745 0.00 0.00 +0.033 A ATOM 23 C LIG 1 7.125 0.122 -1.537 0.00 0.00 +0.033 A ATOM 24 C LIG 1 7.172 -1.249 -1.304 0.00 0.00 +0.025 A ATOM 25 C LIG 1 8.009 -1.797 -0.317 0.00 0.00 +0.028 A ATOM 26 C LIG 1 9.572 1.302 1.061 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 9.922 -2.951 1.655 0.00 0.00 +0.085 C ATOM 28 C LIG 1 11.387 -3.397 1.532 0.00 0.00 +0.030 C ATOM 29 C LIG 1 9.299 -3.450 2.959 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 11.073 1.668 2.927 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 11.094 3.063 2.664 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 11.818 5.878 2.193 0.00 0.00 +0.128 C ATOM 33 N LIG 1 12.135 5.181 3.411 0.00 0.00 -0.316 N ATOM 34 H LIG 1 12.669 5.660 4.130 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 11.868 3.868 3.711 0.00 0.00 +0.250 C ATOM 36 O LIG 1 12.227 3.425 4.796 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 O LIG 1 -0.358 -1.400 -0.321 0.00 0.00 -0.373 OA BRANCH 37 38 ATOM 38 C LIG 1 -1.573 -0.693 -0.655 0.00 0.00 +0.120 C ATOM 39 C LIG 1 -2.876 -1.432 -0.284 0.00 0.00 +0.038 C ATOM 40 C LIG 1 -3.461 -0.087 0.234 0.00 0.00 -0.022 C ATOM 41 C LIG 1 -4.323 0.667 -0.801 0.00 0.00 +0.026 C ATOM 42 C LIG 1 -5.806 0.548 -0.432 0.00 0.00 +0.106 C ATOM 43 N LIG 1 -6.017 1.196 0.864 0.00 0.00 -0.327 N ATOM 44 C LIG 1 -4.971 1.044 1.886 0.00 0.00 +0.106 C ATOM 45 C LIG 1 -4.150 -0.213 1.600 0.00 0.00 +0.026 C ATOM 46 C LIG 1 -1.990 0.419 0.325 0.00 0.00 +0.038 C BRANCH 43 47 ATOM 47 C LIG 1 -7.293 1.562 1.292 0.00 0.00 +0.073 A ATOM 48 C LIG 1 -8.475 0.845 1.005 0.00 0.00 +0.153 A ATOM 49 C LIG 1 -9.715 1.299 1.483 0.00 0.00 +0.080 A ATOM 50 C LIG 1 -9.811 2.456 2.259 0.00 0.00 +0.017 A ATOM 51 C LIG 1 -8.662 3.173 2.561 0.00 0.00 +0.003 A ATOM 52 C LIG 1 -7.426 2.724 2.084 0.00 0.00 +0.027 A BRANCH 49 53 ATOM 53 C LIG 1 -10.964 0.565 1.240 0.00 0.00 +0.248 C ATOM 54 N LIG 1 -11.521 0.738 -0.007 0.00 0.00 -0.300 N ATOM 55 H LIG 1 -10.928 1.097 -0.746 0.00 0.00 +0.150 HD ATOM 56 O LIG 1 -11.465 -0.093 2.141 0.00 0.00 -0.270 OA BRANCH 54 57 ATOM 57 C LIG 1 -12.770 0.082 -0.359 0.00 0.00 +0.160 C ATOM 58 C LIG 1 -12.569 -1.173 -1.217 0.00 0.00 +0.240 C ATOM 59 O LIG 1 -11.480 -1.696 -1.434 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 -13.723 -1.691 -1.760 0.00 0.00 -0.255 N ATOM 61 H LIG 1 -13.569 -2.505 -2.343 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 -14.787 -0.923 -2.157 0.00 0.00 +0.219 C ATOM 63 O LIG 1 -15.518 -1.274 -3.075 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 -15.005 0.369 -1.399 0.00 0.00 +0.098 C ATOM 65 C LIG 1 -13.676 1.050 -1.117 0.00 0.00 +0.041 C ENDBRANCH 54 57 ENDBRANCH 49 53 BRANCH 48 66 ATOM 66 O LIG 1 -8.409 -0.305 0.262 0.00 0.00 -0.492 OA ATOM 67 C LIG 1 -8.427 -1.452 1.118 0.00 0.00 +0.277 C ENDBRANCH 48 66 ENDBRANCH 43 47 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 13