REMARK Name = BDB005239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.583 0.074 -0.542 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.619 -0.426 0.346 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.557 0.131 -0.046 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.992 0.155 0.328 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.466 1.208 -0.631 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.442 1.703 -1.475 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.512 2.553 -2.348 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.263 0.981 -1.067 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.051 0.957 -1.382 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.685 1.899 -0.404 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -3.739 3.280 -0.118 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -2.520 4.153 0.030 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -4.994 3.896 0.058 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.174 3.157 -0.008 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.111 1.794 -0.264 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -7.561 0.871 -0.344 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.881 1.168 -0.464 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.700 -1.181 0.143 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -3.534 -1.732 1.147 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -3.773 -1.043 2.465 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -4.163 -2.970 0.922 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -3.988 -3.651 -0.281 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.768 -5.164 -0.530 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.188 -3.114 -1.280 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.553 -1.889 -1.071 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 28 ATOM 26 C LIG 1 5.314 0.406 -0.219 0.00 0.00 +0.038 A ATOM 27 C LIG 1 3.947 0.709 -0.236 0.00 0.00 +0.028 A ATOM 28 C LIG 1 3.002 -0.281 -0.538 0.00 0.00 +0.060 A ATOM 29 C LIG 1 3.453 -1.572 -0.853 0.00 0.00 +0.131 A ATOM 30 C LIG 1 4.813 -1.888 -0.805 0.00 0.00 +0.047 A ATOM 31 C LIG 1 5.746 -0.899 -0.490 0.00 0.00 +0.016 A BRANCH 26 35 ATOM 32 C LIG 1 8.463 2.487 -0.306 0.00 0.00 +0.128 C ATOM 33 N LIG 1 7.508 1.421 -0.480 0.00 0.00 -0.314 N ATOM 34 H LIG 1 7.609 0.828 -1.293 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 6.275 1.483 0.136 0.00 0.00 +0.244 C ATOM 36 O LIG 1 5.943 2.369 0.915 0.00 0.00 -0.270 OA ENDBRANCH 26 35 BRANCH 29 37 ATOM 37 O LIG 1 2.573 -2.584 -1.142 0.00 0.00 -0.494 OA ATOM 38 C LIG 1 2.294 -2.602 -2.545 0.00 0.00 +0.277 C ENDBRANCH 29 37 ENDBRANCH 1 28 BRANCH 2 39 ATOM 39 C LIG 1 0.889 -1.264 1.510 0.00 0.00 +0.083 C ATOM 40 C LIG 1 0.242 -2.644 1.420 0.00 0.00 +0.030 C ATOM 41 C LIG 1 0.530 -0.558 2.819 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 6