REMARK Name = BDB041051 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.690 -0.669 0.049 0.00 0.00 -0.313 N ATOM 2 C LIG 1 0.733 0.369 -0.004 0.00 0.00 +0.033 A ATOM 3 C LIG 1 -0.442 -0.225 -0.448 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -1.873 0.072 -0.805 0.00 0.00 +0.173 C ATOM 5 C LIG 1 -2.484 0.735 0.405 0.00 0.00 +0.011 A ATOM 6 C LIG 1 -2.798 2.062 0.075 0.00 0.00 +0.041 A ATOM 7 C LIG 1 -3.370 2.935 0.975 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.633 2.443 2.254 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -3.332 1.113 2.604 0.00 0.00 +0.020 A ATOM 10 CL LIG 1 -4.344 3.483 3.428 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 -2.468 2.325 -1.251 0.00 0.00 -0.283 N ATOM 12 H LIG 1 -2.621 3.198 -1.738 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 -2.753 0.244 1.673 0.00 0.00 +0.010 A ATOM 14 N LIG 1 -2.397 -1.282 -1.158 0.00 0.00 -0.244 N ATOM 15 C LIG 1 -1.401 -2.285 -1.020 0.00 0.00 +0.254 C ATOM 16 O LIG 1 -1.448 -3.490 -1.195 0.00 0.00 -0.270 OA ATOM 17 C LIG 1 -1.943 1.192 -1.886 0.00 0.00 +0.251 C ATOM 18 O LIG 1 -1.615 1.139 -3.061 0.00 0.00 -0.272 OA ATOM 19 C LIG 1 -0.227 -1.590 -0.577 0.00 0.00 +0.061 A ATOM 20 C LIG 1 1.055 -1.876 -0.221 0.00 0.00 +0.105 A ENDROOT BRANCH 14 21 ATOM 21 C LIG 1 -3.736 -1.532 -1.611 0.00 0.00 +0.040 A ATOM 22 C LIG 1 -4.701 -0.516 -1.691 0.00 0.00 +0.043 A ATOM 23 C LIG 1 -6.006 -0.776 -2.131 0.00 0.00 +0.043 A ATOM 24 CL LIG 1 -7.148 0.512 -2.201 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 -6.389 -2.054 -2.508 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -5.456 -3.079 -2.443 0.00 0.00 +0.003 A ATOM 27 C LIG 1 -4.151 -2.817 -2.001 0.00 0.00 +0.023 A ENDBRANCH 14 21 BRANCH 1 31 ATOM 28 C LIG 1 5.761 -0.442 0.488 0.00 0.00 +0.321 A ATOM 29 N LIG 1 5.119 -1.326 1.261 0.00 0.00 -0.158 NA ATOM 30 C LIG 1 3.781 -1.387 1.116 0.00 0.00 +0.245 A ATOM 31 C LIG 1 3.082 -0.577 0.242 0.00 0.00 +0.127 A ATOM 32 C LIG 1 3.845 0.272 -0.525 0.00 0.00 +0.147 A ATOM 33 N LIG 1 5.184 0.371 -0.413 0.00 0.00 -0.201 NA BRANCH 28 35 ATOM 34 C LIG 1 7.780 0.519 -0.184 0.00 0.00 +0.280 C ATOM 35 O LIG 1 7.125 -0.406 0.672 0.00 0.00 -0.466 OA ENDBRANCH 28 35 BRANCH 30 36 ATOM 36 O LIG 1 3.070 -2.245 1.931 0.00 0.00 -0.478 OA ATOM 37 C LIG 1 3.891 -3.065 2.757 0.00 0.00 +0.279 C ENDBRANCH 30 36 ENDBRANCH 1 31 BRANCH 2 38 ATOM 38 C LIG 1 0.914 1.802 0.461 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.336 2.755 -0.653 0.00 0.00 +0.014 C ATOM 40 C LIG 1 1.766 1.968 1.717 0.00 0.00 +0.014 C ENDBRANCH 2 38 TORSDOF 5