REMARK Name = BDB033315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.155 1.998 0.827 0.00 0.00 +0.187 A ATOM 2 C LIG 1 -3.549 2.010 0.892 0.00 0.00 +0.280 A ATOM 3 N LIG 1 -4.255 3.165 0.947 0.00 0.00 -0.106 NA ATOM 4 N LIG 1 -3.570 4.327 0.985 0.00 0.00 -0.134 NA ATOM 5 C LIG 1 -2.222 4.279 0.952 0.00 0.00 +0.247 A ATOM 6 N LIG 1 -1.474 3.166 0.877 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 2.324 -1.543 0.232 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 1.564 -1.831 1.464 0.00 0.00 +0.085 C ATOM 9 C LIG 1 0.043 -1.721 1.292 0.00 0.00 +0.025 C ATOM 10 C LIG 1 -0.280 -0.798 0.116 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -1.763 -0.379 0.009 0.00 0.00 +0.115 C ATOM 12 N LIG 1 -1.414 0.799 0.756 0.00 0.00 -0.310 N ATOM 13 C LIG 1 -0.028 0.711 0.379 0.00 0.00 +0.115 C ATOM 14 C LIG 1 0.304 -1.354 -1.188 0.00 0.00 +0.025 C ATOM 15 C LIG 1 1.639 -2.073 -0.947 0.00 0.00 +0.085 C BRANCH 7 16 ATOM 16 C LIG 1 3.716 -2.020 0.367 0.00 0.00 +0.116 C BRANCH 16 20 ATOM 17 C LIG 1 7.141 0.242 -0.229 0.00 0.00 +0.102 C ATOM 18 C LIG 1 5.905 0.597 -1.076 0.00 0.00 +0.180 C ATOM 19 O LIG 1 4.738 -0.003 -0.526 0.00 0.00 -0.374 OA ATOM 20 C LIG 1 4.716 -1.435 -0.667 0.00 0.00 +0.132 C ATOM 21 C LIG 1 6.117 -2.049 -0.473 0.00 0.00 +0.034 C ATOM 22 C LIG 1 7.008 -1.157 0.387 0.00 0.00 +0.025 C BRANCH 17 23 ATOM 23 N LIG 1 8.346 0.309 -1.083 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 8.479 -0.435 -1.772 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 9.799 0.803 -0.406 0.00 0.00 +0.029 S ATOM 26 O LIG 1 9.808 0.400 0.982 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 10.826 0.360 -1.324 0.00 0.00 -0.158 OA BRANCH 25 29 ATOM 28 C LIG 1 9.471 3.104 -1.902 0.00 0.00 +0.029 C ATOM 29 C LIG 1 9.683 2.589 -0.492 0.00 0.00 +0.181 C ENDBRANCH 25 29 ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 16 20 ENDBRANCH 7 16 ENDBRANCH 1 12 BRANCH 2 30 ATOM 30 O LIG 1 -4.262 0.837 0.838 0.00 0.00 -0.434 OA BRANCH 30 31 ATOM 31 C LIG 1 -5.029 0.474 1.925 0.00 0.00 +0.143 A ATOM 32 C LIG 1 -5.838 -0.665 1.759 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -6.612 -1.167 2.808 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -6.599 -0.503 4.025 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -7.346 -0.968 5.038 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -5.817 0.633 4.214 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -5.024 1.120 3.168 0.00 0.00 +0.050 A BRANCH 32 38 ATOM 38 C LIG 1 -5.827 -1.417 0.491 0.00 0.00 +0.251 C ATOM 39 N LIG 1 -6.417 -0.863 -0.647 0.00 0.00 -0.286 N ATOM 40 O LIG 1 -5.292 -2.523 0.501 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -7.297 0.330 -0.636 0.00 0.00 +0.070 C ATOM 42 C LIG 1 -8.770 -0.088 -0.643 0.00 0.00 +0.028 C ATOM 43 C LIG 1 -6.990 1.313 -1.766 0.00 0.00 +0.028 C ENDBRANCH 39 41 BRANCH 39 44 ATOM 44 C LIG 1 -6.291 -1.657 -1.889 0.00 0.00 +0.221 C BRANCH 44 45 ATOM 45 C LIG 1 -4.950 -1.524 -2.620 0.00 0.00 +0.405 C ATOM 46 F LIG 1 -4.735 -0.251 -3.029 0.00 0.00 -0.169 F ATOM 47 F LIG 1 -3.890 -1.892 -1.870 0.00 0.00 -0.169 F ATOM 48 F LIG 1 -4.947 -2.297 -3.733 0.00 0.00 -0.169 F ENDBRANCH 44 45 ENDBRANCH 39 44 ENDBRANCH 32 38 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 12