REMARK Name = BDB022345 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.313 -0.279 -1.109 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -2.946 -0.781 -0.780 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.164 -1.408 -1.767 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -0.872 -1.845 -1.437 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -0.363 -1.685 -0.144 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -1.121 -1.087 0.858 0.00 0.00 +0.033 A ATOM 7 N LIG 1 -2.706 -1.622 -3.068 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -1.917 -2.290 -4.090 0.00 0.00 +0.152 C ATOM 9 C LIG 1 -4.005 -1.263 -3.377 0.00 0.00 +0.253 A ATOM 10 O LIG 1 -4.547 -1.470 -4.462 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 -2.420 -0.668 0.527 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -4.778 -0.557 -2.334 0.00 0.00 +0.093 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -4.969 0.457 -0.121 0.00 0.00 -0.336 N ATOM 14 H LIG 1 -4.314 1.106 0.313 0.00 0.00 +0.147 HD BRANCH 13 15 ATOM 15 C LIG 1 -6.353 0.977 -0.057 0.00 0.00 +0.050 C ATOM 16 C LIG 1 -6.546 2.117 -1.067 0.00 0.00 +0.033 C ATOM 17 C LIG 1 -7.383 -0.142 -0.279 0.00 0.00 +0.033 C BRANCH 15 18 ATOM 18 C LIG 1 -6.561 1.541 1.387 0.00 0.00 +0.184 C BRANCH 18 20 ATOM 19 C LIG 1 -8.060 2.600 2.871 0.00 0.00 +0.194 C ATOM 20 O LIG 1 -7.859 2.119 1.549 0.00 0.00 -0.381 OA ENDBRANCH 18 20 ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 6 21 ATOM 21 N LIG 1 -0.680 -0.969 2.190 0.00 0.00 -0.298 N ATOM 22 H LIG 1 -1.317 -0.444 2.780 0.00 0.00 +0.154 HD BRANCH 21 23 ATOM 23 C LIG 1 0.641 -0.888 2.705 0.00 0.00 +0.147 A ATOM 24 C LIG 1 0.831 -0.945 4.078 0.00 0.00 +0.099 A ATOM 25 CL LIG 1 -0.460 -1.054 5.209 0.00 0.00 -0.078 Cl ATOM 26 C LIG 1 2.133 -0.891 4.509 0.00 0.00 +0.137 A ATOM 27 N LIG 1 3.188 -0.787 3.679 0.00 0.00 -0.221 NA ATOM 28 C LIG 1 2.939 -0.734 2.361 0.00 0.00 +0.220 A ATOM 29 N LIG 1 1.692 -0.789 1.864 0.00 0.00 -0.198 NA BRANCH 28 30 ATOM 30 N LIG 1 3.995 -0.614 1.488 0.00 0.00 -0.300 N ATOM 31 C LIG 1 3.744 -0.487 0.065 0.00 0.00 +0.108 C ATOM 32 C LIG 1 4.894 0.261 -0.607 0.00 0.00 +0.032 C ATOM 33 C LIG 1 6.264 -0.398 -0.368 0.00 0.00 +0.078 C ATOM 34 C LIG 1 6.254 -1.310 0.872 0.00 0.00 +0.032 C ATOM 35 C LIG 1 5.356 -0.765 1.982 0.00 0.00 +0.108 C BRANCH 33 36 ATOM 36 C LIG 1 7.340 0.688 -0.233 0.00 0.00 +0.218 C ATOM 37 N LIG 1 7.697 1.405 -1.374 0.00 0.00 -0.307 N ATOM 38 C LIG 1 7.487 0.935 -2.735 0.00 0.00 +0.131 C ATOM 39 C LIG 1 8.723 2.426 -1.221 0.00 0.00 +0.131 C ATOM 40 O LIG 1 7.837 0.941 0.867 0.00 0.00 -0.275 OA ENDBRANCH 33 36 ENDBRANCH 28 30 ENDBRANCH 21 23 ENDBRANCH 6 21 TORSDOF 8