REMARK Name = BDB000899 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.281 -0.346 -0.412 0.00 0.00 +0.164 A ATOM 2 C LIG 1 -1.426 -1.225 -1.094 0.00 0.00 +0.162 A ATOM 3 C LIG 1 -0.047 -1.011 -1.038 0.00 0.00 +0.062 A ATOM 4 C LIG 1 0.497 0.079 -0.309 0.00 0.00 +0.044 A ATOM 5 C LIG 1 -0.368 0.964 0.345 0.00 0.00 +0.080 A ATOM 6 N LIG 1 0.064 2.028 1.026 0.00 0.00 -0.235 NA ATOM 7 C LIG 1 1.385 2.232 1.052 0.00 0.00 +0.223 A ATOM 8 N LIG 1 2.310 1.462 0.477 0.00 0.00 -0.220 NA ATOM 9 C LIG 1 1.872 0.375 -0.185 0.00 0.00 +0.134 A ATOM 10 C LIG 1 -1.737 0.735 0.289 0.00 0.00 +0.078 A ENDROOT BRANCH 2 11 ATOM 11 O LIG 1 -2.027 -2.256 -1.768 0.00 0.00 -0.491 OA ATOM 12 C LIG 1 -1.216 -3.061 -2.612 0.00 0.00 +0.277 C ENDBRANCH 2 11 BRANCH 9 13 ATOM 13 N LIG 1 2.825 -0.496 -0.784 0.00 0.00 -0.296 N ATOM 14 H LIG 1 2.595 -1.454 -0.539 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 4.117 -0.233 -1.090 0.00 0.00 +0.070 A ATOM 16 C LIG 1 4.707 0.983 -1.325 0.00 0.00 +0.132 A ATOM 17 N LIG 1 6.015 0.723 -1.608 0.00 0.00 -0.261 N ATOM 18 N LIG 1 6.317 -0.599 -1.595 0.00 0.00 -0.177 NA ATOM 19 C LIG 1 5.149 -1.175 -1.284 0.00 0.00 +0.157 A BRANCH 17 20 ATOM 20 C LIG 1 7.049 1.689 -1.928 0.00 0.00 +0.239 C BRANCH 20 21 ATOM 21 C LIG 1 8.096 1.815 -0.837 0.00 0.00 +0.239 C ATOM 22 N LIG 1 8.569 0.603 -0.362 0.00 0.00 -0.284 N ATOM 23 H LIG 1 8.079 -0.226 -0.711 0.00 0.00 +0.155 HD ATOM 24 O LIG 1 8.500 2.927 -0.501 0.00 0.00 -0.273 OA BRANCH 22 25 ATOM 25 C LIG 1 9.568 0.375 0.604 0.00 0.00 +0.036 A ATOM 26 C LIG 1 9.813 -0.955 0.962 0.00 0.00 +0.061 A ATOM 27 C LIG 1 10.788 -1.253 1.910 0.00 0.00 +0.125 A ATOM 28 F LIG 1 11.011 -2.531 2.244 0.00 0.00 -0.205 F ATOM 29 C LIG 1 11.533 -0.249 2.514 0.00 0.00 +0.038 A ATOM 30 C LIG 1 11.297 1.076 2.161 0.00 0.00 +0.005 A ATOM 31 C LIG 1 10.319 1.387 1.209 0.00 0.00 +0.023 A ENDBRANCH 22 25 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 13 15 ENDBRANCH 9 13 BRANCH 1 32 ATOM 32 O LIG 1 -3.623 -0.620 -0.501 0.00 0.00 -0.488 OA BRANCH 32 33 ATOM 33 C LIG 1 -4.530 0.240 0.188 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 -5.945 -0.283 -0.052 0.00 0.00 +0.056 C BRANCH 34 35 ATOM 35 C LIG 1 -6.980 0.573 0.686 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 -8.369 0.193 0.368 0.00 0.00 -0.300 NA BRANCH 36 38 ATOM 37 C LIG 1 -9.463 1.643 2.157 0.00 0.00 +0.020 C ATOM 38 C LIG 1 -9.307 1.286 0.682 0.00 0.00 +0.081 C ENDBRANCH 36 38 BRANCH 36 39 ATOM 39 C LIG 1 -8.741 -1.098 0.976 0.00 0.00 +0.112 C BRANCH 39 40 ATOM 40 C LIG 1 -10.142 -1.611 0.602 0.00 0.00 +0.171 C BRANCH 40 41 ATOM 41 O LIG 1 -10.327 -2.943 1.078 0.00 0.00 -0.394 OA ATOM 42 H LIG 1 -9.717 -3.511 0.577 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 15