REMARK Name = BDB011421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.132 0.723 0.615 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.110 -0.222 0.739 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -1.069 0.461 0.666 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.514 0.131 0.697 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -3.081 1.501 0.547 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -2.083 2.510 0.517 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -2.197 3.722 0.566 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.834 1.798 0.554 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.545 1.988 0.528 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.442 1.770 0.506 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.958 2.904 -0.367 0.00 0.00 +0.270 A ATOM 12 O LIG 1 -4.271 3.481 -1.203 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -6.300 3.195 -0.250 0.00 0.00 -0.326 N ATOM 14 H LIG 1 -6.626 3.960 -0.830 0.00 0.00 +0.168 HD ATOM 15 C LIG 1 -7.189 2.438 0.468 0.00 0.00 +0.106 A ATOM 16 C LIG 1 -6.765 1.364 1.144 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -7.859 0.377 2.032 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -5.359 1.030 1.160 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.948 -0.813 -0.409 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -2.787 -0.480 -1.766 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -3.186 -1.367 -2.763 0.00 0.00 +0.142 A ATOM 22 F LIG 1 -3.012 -1.017 -4.046 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -3.752 -2.595 -2.434 0.00 0.00 +0.076 A ATOM 24 CL LIG 1 -4.245 -3.697 -3.660 0.00 0.00 -0.081 Cl ATOM 25 C LIG 1 -3.923 -2.941 -1.094 0.00 0.00 +0.023 A ATOM 26 C LIG 1 -3.523 -2.056 -0.087 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 28 ATOM 27 C LIG 1 3.259 0.053 -0.548 0.00 0.00 +0.228 A ATOM 28 C LIG 1 2.563 0.433 0.581 0.00 0.00 +0.078 A ATOM 29 C LIG 1 3.353 0.587 1.696 0.00 0.00 +0.129 A ATOM 30 N LIG 1 4.680 0.342 1.721 0.00 0.00 -0.222 NA ATOM 31 C LIG 1 5.269 -0.053 0.579 0.00 0.00 +0.220 A ATOM 32 N LIG 1 4.584 -0.203 -0.566 0.00 0.00 -0.179 NA BRANCH 31 33 ATOM 33 N LIG 1 6.634 -0.344 0.591 0.00 0.00 -0.306 N ATOM 34 C LIG 1 7.270 -0.296 -0.716 0.00 0.00 +0.132 C ATOM 35 C LIG 1 7.367 0.255 1.696 0.00 0.00 +0.132 C ENDBRANCH 31 33 BRANCH 27 37 ATOM 36 C LIG 1 3.344 -0.428 -2.847 0.00 0.00 +0.279 C ATOM 37 O LIG 1 2.541 -0.076 -1.726 0.00 0.00 -0.479 OA ENDBRANCH 27 37 ENDBRANCH 1 28 BRANCH 2 38 ATOM 38 C LIG 1 0.208 -1.668 0.942 0.00 0.00 +0.081 C ATOM 39 C LIG 1 1.066 -2.072 2.141 0.00 0.00 +0.030 C ATOM 40 C LIG 1 0.606 -2.423 -0.324 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6