REMARK Name = BDB017593 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.758 -2.221 0.580 0.00 0.00 -0.031 A ATOM 2 C LIG 1 1.464 -1.408 1.477 0.00 0.00 +0.031 A ATOM 3 C LIG 1 2.570 -0.669 1.045 0.00 0.00 +0.051 A ATOM 4 C LIG 1 3.001 -0.709 -0.289 0.00 0.00 +0.020 A ATOM 5 C LIG 1 4.165 0.118 -0.686 0.00 0.00 +0.045 A ATOM 6 N LIG 1 4.545 0.169 -2.026 0.00 0.00 -0.343 N ATOM 7 H LIG 1 3.765 0.042 -2.666 0.00 0.00 +0.146 HD ATOM 8 C LIG 1 5.501 1.168 -2.491 0.00 0.00 +0.102 C ATOM 9 C LIG 1 6.617 1.319 -1.464 0.00 0.00 +0.023 C ATOM 10 C LIG 1 6.042 1.649 -0.083 0.00 0.00 +0.044 C ATOM 11 C LIG 1 4.831 0.819 0.254 0.00 0.00 +0.038 A ATOM 12 C LIG 1 4.385 0.830 1.673 0.00 0.00 +0.254 A ATOM 13 O LIG 1 4.976 1.474 2.535 0.00 0.00 -0.268 OA ATOM 14 C LIG 1 2.316 -1.554 -1.172 0.00 0.00 +0.012 A ATOM 15 N LIG 1 3.268 0.105 1.976 0.00 0.00 -0.322 N ATOM 16 H LIG 1 2.985 0.127 2.946 0.00 0.00 +0.169 HD ATOM 17 C LIG 1 1.210 -2.299 -0.743 0.00 0.00 +0.005 A ENDROOT BRANCH 1 18 ATOM 18 C LIG 1 -0.447 -3.018 1.038 0.00 0.00 +0.119 C BRANCH 18 22 ATOM 19 N LIG 1 -3.093 0.071 -0.196 0.00 0.00 -0.326 N ATOM 20 C LIG 1 -3.448 -1.305 -0.620 0.00 0.00 +0.120 C ATOM 21 C LIG 1 -2.225 -2.242 -0.492 0.00 0.00 +0.103 C ATOM 22 N LIG 1 -1.757 -2.377 0.899 0.00 0.00 -0.295 NA ATOM 23 C LIG 1 -1.949 -1.145 1.683 0.00 0.00 +0.103 C ATOM 24 C LIG 1 -2.045 0.152 0.846 0.00 0.00 +0.120 C BRANCH 19 29 ATOM 25 C LIG 1 -6.514 2.550 0.142 0.00 0.00 +0.053 A ATOM 26 C LIG 1 -5.884 2.392 -1.093 0.00 0.00 +0.040 A ATOM 27 C LIG 1 -4.751 1.577 -1.201 0.00 0.00 +0.063 A ATOM 28 CL LIG 1 -4.010 1.459 -2.764 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 -4.216 0.905 -0.078 0.00 0.00 +0.048 A ATOM 30 C LIG 1 -4.874 1.078 1.151 0.00 0.00 +0.026 A ATOM 31 C LIG 1 -6.008 1.891 1.264 0.00 0.00 +0.021 A BRANCH 25 33 ATOM 32 N LIG 1 -8.617 4.053 0.354 0.00 0.00 -0.191 NA ATOM 33 C LIG 1 -7.675 3.382 0.258 0.00 0.00 +0.099 C ENDBRANCH 25 33 ENDBRANCH 19 29 ENDBRANCH 18 22 ENDBRANCH 1 18 TORSDOF 4