REMARK Name = BDB038387 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.951 -0.218 0.539 0.00 0.00 -0.012 A ATOM 2 C LIG 1 2.579 -0.474 0.641 0.00 0.00 +0.052 A ATOM 3 C LIG 1 1.725 0.511 1.117 0.00 0.00 +0.129 A ATOM 4 N LIG 1 2.184 1.731 1.483 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 3.507 2.006 1.379 0.00 0.00 +0.047 A ATOM 6 C LIG 1 4.407 1.042 0.934 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.340 0.300 1.246 0.00 0.00 -0.248 N ATOM 8 C LIG 1 -0.370 -0.870 1.020 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.002 -1.981 0.691 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -1.783 -0.558 1.279 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -1.876 0.776 1.661 0.00 0.00 -0.018 A ATOM 12 C LIG 1 -3.104 1.333 1.963 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -4.237 0.515 1.875 0.00 0.00 +0.005 A ATOM 14 C LIG 1 -4.141 -0.845 1.491 0.00 0.00 -0.033 A ATOM 15 C LIG 1 -2.886 -1.388 1.184 0.00 0.00 +0.018 A ATOM 16 C LIG 1 -0.518 1.396 1.666 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 -5.388 -1.695 1.399 0.00 0.00 +0.116 C BRANCH 17 18 ATOM 18 N LIG 1 -6.225 -1.260 0.280 0.00 0.00 -0.309 NA ATOM 19 H LIG 1 -5.666 -1.319 -0.572 0.00 0.00 +0.122 HD BRANCH 18 20 ATOM 20 C LIG 1 -7.411 -2.114 0.148 0.00 0.00 +0.116 C BRANCH 20 21 ATOM 21 C LIG 1 -8.404 -1.641 -0.935 0.00 0.00 +0.078 C ATOM 22 C LIG 1 -7.836 -1.440 -2.376 0.00 0.00 +0.036 C ATOM 23 C LIG 1 -8.752 -0.208 -2.502 0.00 0.00 +0.006 C ATOM 24 C LIG 1 -8.765 -0.121 -0.964 0.00 0.00 +0.036 C BRANCH 21 25 ATOM 25 O LIG 1 -9.563 -2.517 -0.896 0.00 0.00 -0.387 OA ATOM 26 H LIG 1 -10.037 -2.271 -0.083 0.00 0.00 +0.210 HD ENDBRANCH 21 25 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 1 28 ATOM 27 C LIG 1 5.673 -1.093 -1.121 0.00 0.00 +0.028 A ATOM 28 C LIG 1 4.877 -1.254 0.041 0.00 0.00 -0.007 A ATOM 29 C LIG 1 4.976 -2.467 0.754 0.00 0.00 +0.010 A ATOM 30 C LIG 1 5.828 -3.491 0.337 0.00 0.00 +0.020 A ATOM 31 C LIG 1 6.592 -3.323 -0.810 0.00 0.00 +0.042 A ATOM 32 CL LIG 1 7.641 -4.581 -1.334 0.00 0.00 -0.084 Cl ATOM 33 C LIG 1 6.516 -2.139 -1.540 0.00 0.00 +0.032 A BRANCH 27 36 ATOM 34 C LIG 1 8.018 0.880 -1.666 0.00 0.00 +0.152 C ATOM 35 N LIG 1 6.676 0.974 -2.175 0.00 0.00 -0.317 N ATOM 36 C LIG 1 5.621 0.125 -1.932 0.00 0.00 +0.164 A ATOM 37 N LIG 1 4.558 0.615 -2.543 0.00 0.00 -0.129 NA ATOM 38 N LIG 1 4.919 1.773 -3.192 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 6.193 1.974 -2.961 0.00 0.00 +0.225 A ENDBRANCH 27 36 ENDBRANCH 1 28 BRANCH 5 40 ATOM 40 C LIG 1 3.988 3.382 1.771 0.00 0.00 +0.038 C ATOM 41 C LIG 1 3.252 4.606 1.275 0.00 0.00 +0.010 C ATOM 42 C LIG 1 4.611 4.287 0.730 0.00 0.00 +0.010 C ENDBRANCH 5 40 TORSDOF 9