REMARK Name = BDB038200 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.408 0.509 -1.991 0.00 0.00 -0.299 N ATOM 2 C LIG 1 2.979 -0.595 -1.218 0.00 0.00 +0.110 C ATOM 3 C LIG 1 2.141 -0.844 0.029 0.00 0.00 +0.050 C ATOM 4 C LIG 1 0.697 -1.214 -0.328 0.00 0.00 +0.122 C ATOM 5 C LIG 1 0.252 -0.616 -1.667 0.00 0.00 +0.050 C ATOM 6 C LIG 1 0.959 0.709 -1.936 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.209 2.764 -1.963 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.635 3.954 -2.384 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.509 5.424 -2.539 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.294 3.906 -2.664 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.545 2.793 -2.538 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.158 1.672 -2.122 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.473 1.638 -1.853 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.597 2.732 -1.661 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.850 3.557 -1.125 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 11.283 -0.132 1.026 0.00 0.00 +0.186 A ATOM 17 C LIG 1 11.136 -1.462 0.327 0.00 0.00 +0.294 A ATOM 18 O LIG 1 12.027 -2.300 0.482 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 9.992 -1.686 -0.449 0.00 0.00 -0.303 N ATOM 20 C LIG 1 9.107 -0.604 -0.780 0.00 0.00 +0.053 A ATOM 21 C LIG 1 9.320 0.652 -0.195 0.00 0.00 +0.004 A ATOM 22 C LIG 1 8.483 1.744 -0.496 0.00 0.00 +0.033 A ATOM 23 C LIG 1 7.399 1.612 -1.369 0.00 0.00 +0.033 A ATOM 24 C LIG 1 7.205 0.370 -1.970 0.00 0.00 +0.025 A ATOM 25 C LIG 1 8.043 -0.719 -1.685 0.00 0.00 +0.028 A ATOM 26 C LIG 1 10.412 0.849 0.753 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 9.786 -3.035 -1.022 0.00 0.00 +0.085 C ATOM 28 C LIG 1 10.749 -3.313 -2.178 0.00 0.00 +0.030 C ATOM 29 C LIG 1 9.828 -4.155 0.027 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 12.347 -0.047 1.906 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 12.540 1.142 2.658 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 14.740 2.800 0.040 0.00 0.00 +0.128 C ATOM 33 N LIG 1 14.122 1.878 0.955 0.00 0.00 -0.316 N ATOM 34 H LIG 1 14.166 0.883 0.750 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 13.153 2.285 1.849 0.00 0.00 +0.250 C ATOM 36 O LIG 1 12.819 3.455 2.015 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 -0.129 -0.742 0.743 0.00 0.00 -0.373 OA BRANCH 37 38 ATOM 38 C LIG 1 -1.384 -1.417 0.976 0.00 0.00 +0.120 C ATOM 39 C LIG 1 -2.637 -0.743 0.375 0.00 0.00 +0.038 C ATOM 40 C LIG 1 -3.401 -1.039 1.703 0.00 0.00 -0.022 C ATOM 41 C LIG 1 -4.213 -2.348 1.675 0.00 0.00 +0.026 C ATOM 42 C LIG 1 -5.682 -2.124 2.049 0.00 0.00 +0.105 C ATOM 43 N LIG 1 -6.225 -0.990 1.298 0.00 0.00 -0.330 N ATOM 44 C LIG 1 -5.497 0.288 1.406 0.00 0.00 +0.105 C ATOM 45 C LIG 1 -4.214 0.145 2.223 0.00 0.00 +0.026 C ATOM 46 C LIG 1 -2.000 -1.163 2.371 0.00 0.00 +0.038 C BRANCH 43 47 ATOM 47 C LIG 1 -7.610 -0.866 1.132 0.00 0.00 +0.033 A ATOM 48 C LIG 1 -8.124 -0.013 0.135 0.00 0.00 +0.069 A ATOM 49 C LIG 1 -9.503 0.173 -0.071 0.00 0.00 +0.134 A ATOM 50 C LIG 1 -10.413 -0.533 0.736 0.00 0.00 +0.078 A ATOM 51 C LIG 1 -9.913 -1.395 1.723 0.00 0.00 +0.018 A ATOM 52 C LIG 1 -8.537 -1.562 1.911 0.00 0.00 +0.024 A BRANCH 50 53 ATOM 53 C LIG 1 -11.908 -0.429 0.640 0.00 0.00 +0.248 C ATOM 54 N LIG 1 -12.431 0.222 -0.449 0.00 0.00 -0.300 N ATOM 55 H LIG 1 -11.770 0.750 -1.010 0.00 0.00 +0.150 HD ATOM 56 O LIG 1 -12.617 -0.901 1.522 0.00 0.00 -0.270 OA BRANCH 54 57 ATOM 57 C LIG 1 -13.843 0.518 -0.634 0.00 0.00 +0.160 C ATOM 58 C LIG 1 -14.357 1.484 0.436 0.00 0.00 +0.240 C ATOM 59 O LIG 1 -13.881 2.610 0.593 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 -15.370 1.036 1.246 0.00 0.00 -0.255 N ATOM 61 H LIG 1 -15.703 1.694 1.936 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 -15.936 -0.209 1.296 0.00 0.00 +0.219 C ATOM 63 O LIG 1 -16.857 -0.446 2.076 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 -15.370 -1.266 0.381 0.00 0.00 +0.098 C ATOM 65 C LIG 1 -14.752 -0.683 -0.877 0.00 0.00 +0.041 C ENDBRANCH 54 57 ENDBRANCH 50 53 BRANCH 49 66 ATOM 66 O LIG 1 -10.013 1.013 -1.031 0.00 0.00 -0.494 OA ATOM 67 C LIG 1 -9.102 1.855 -1.732 0.00 0.00 +0.277 C ENDBRANCH 49 66 ENDBRANCH 43 47 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 13