REMARK Name = BDB005513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.069 -0.688 0.953 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.350 -0.411 -0.224 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.960 -0.582 0.103 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.303 -0.545 -0.518 0.00 0.00 +0.164 C ATOM 5 N LIG 1 -3.119 -1.028 0.639 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -2.339 -1.344 1.783 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.673 -1.856 2.838 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.989 -1.022 1.389 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.252 -1.108 1.917 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.529 -1.218 0.561 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -5.361 -1.059 1.682 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -4.857 -0.600 2.838 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.740 -1.258 1.588 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -7.756 -1.039 2.963 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -7.319 -1.610 0.371 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -6.514 -1.748 -0.757 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -5.133 -1.547 -0.664 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.732 0.832 -0.973 0.00 0.00 +0.014 A ATOM 19 C LIG 1 -3.168 1.018 -2.290 0.00 0.00 +0.130 A ATOM 20 F LIG 1 -3.178 -0.021 -3.138 0.00 0.00 -0.205 F ATOM 21 C LIG 1 -3.588 2.260 -2.755 0.00 0.00 +0.058 A ATOM 22 C LIG 1 -3.579 3.347 -1.889 0.00 0.00 +0.044 A ATOM 23 CL LIG 1 -4.091 4.889 -2.449 0.00 0.00 -0.083 Cl ATOM 24 C LIG 1 -3.155 3.195 -0.569 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.736 1.942 -0.111 0.00 0.00 +0.010 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 3.318 0.462 0.877 0.00 0.00 +0.230 A ATOM 27 C LIG 1 2.518 -0.635 1.116 0.00 0.00 +0.097 A ATOM 28 C LIG 1 3.206 -1.722 1.599 0.00 0.00 +0.131 A ATOM 29 N LIG 1 4.546 -1.761 1.765 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 5.250 -0.656 1.470 0.00 0.00 +0.220 A ATOM 31 N LIG 1 4.661 0.464 1.021 0.00 0.00 -0.179 NA BRANCH 30 32 ATOM 32 N LIG 1 6.631 -0.663 1.656 0.00 0.00 -0.306 N ATOM 33 C LIG 1 7.227 -1.986 1.748 0.00 0.00 +0.132 C ATOM 34 C LIG 1 7.356 0.337 0.893 0.00 0.00 +0.132 C ENDBRANCH 30 32 BRANCH 26 36 ATOM 35 C LIG 1 3.570 2.756 0.454 0.00 0.00 +0.279 C ATOM 36 O LIG 1 2.706 1.624 0.443 0.00 0.00 -0.479 OA ENDBRANCH 26 36 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 0.921 -0.152 -1.543 0.00 0.00 +0.083 C ATOM 38 C LIG 1 0.641 1.262 -2.047 0.00 0.00 +0.030 C ATOM 39 C LIG 1 0.502 -1.202 -2.575 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6