REMARK Name = BDB004820 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.262 1.867 0.561 0.00 0.00 +0.104 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.575 0.836 1.310 0.00 0.00 -0.025 A ATOM 3 C LIG 1 -1.728 0.303 0.696 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -2.527 -0.657 1.336 0.00 0.00 +0.034 A ATOM 5 C LIG 1 -2.167 -1.089 2.611 0.00 0.00 +0.023 A ATOM 6 C LIG 1 -1.027 -0.577 3.232 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -0.237 0.376 2.588 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 -3.666 -1.117 0.641 0.00 0.00 -0.281 N ATOM 9 H LIG 1 -3.814 -0.714 -0.274 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 -4.541 -2.114 1.035 0.00 0.00 +0.248 C ATOM 11 O LIG 1 -4.449 -2.831 2.023 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 -5.686 -2.340 0.108 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -6.142 -3.651 -0.084 0.00 0.00 +0.014 A ATOM 14 C LIG 1 -7.213 -3.904 -0.944 0.00 0.00 +0.016 A ATOM 15 C LIG 1 -7.835 -2.843 -1.601 0.00 0.00 +0.018 A ATOM 16 BR LIG 1 -9.286 -3.183 -2.764 0.00 0.00 -0.050 Br ATOM 17 C LIG 1 -7.402 -1.532 -1.401 0.00 0.00 +0.016 A ATOM 18 C LIG 1 -6.329 -1.277 -0.542 0.00 0.00 +0.014 A ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 N LIG 1 1.097 1.230 -0.471 0.00 0.00 -0.322 N ATOM 20 H LIG 1 0.521 0.621 -1.047 0.00 0.00 +0.148 HD BRANCH 19 21 ATOM 21 C LIG 1 2.252 0.499 -0.130 0.00 0.00 +0.130 A ATOM 22 C LIG 1 3.022 -0.088 -1.159 0.00 0.00 +0.041 A ATOM 23 C LIG 1 4.157 -0.824 -0.763 0.00 0.00 +0.088 A ATOM 24 C LIG 1 4.929 -1.432 -1.776 0.00 0.00 +0.063 A ATOM 25 C LIG 1 4.589 -1.298 -3.137 0.00 0.00 +0.015 A ATOM 26 C LIG 1 3.483 -0.557 -3.518 0.00 0.00 +0.002 A ATOM 27 N LIG 1 4.479 -0.928 0.544 0.00 0.00 -0.235 NA ATOM 28 C LIG 1 3.699 -0.304 1.432 0.00 0.00 +0.223 A ATOM 29 C LIG 1 2.707 0.044 -2.537 0.00 0.00 +0.013 A ATOM 30 N LIG 1 2.609 0.408 1.154 0.00 0.00 -0.220 NA BRANCH 24 31 ATOM 31 C LIG 1 6.152 -2.250 -1.498 0.00 0.00 +0.244 C ATOM 32 O LIG 1 6.817 -2.738 -2.406 0.00 0.00 -0.270 OA ATOM 33 N LIG 1 6.522 -2.449 -0.202 0.00 0.00 -0.325 N ATOM 34 H LIG 1 5.999 -2.026 0.560 0.00 0.00 +0.145 HD ATOM 35 H LIG 1 7.357 -2.981 -0.005 0.00 0.00 +0.145 HD ENDBRANCH 24 31 ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 1 36 ATOM 36 C LIG 1 0.984 2.922 1.417 0.00 0.00 +0.055 C BRANCH 36 37 ATOM 37 C LIG 1 1.663 3.993 0.571 0.00 0.00 +0.161 C BRANCH 37 39 ATOM 38 C LIG 1 2.850 6.024 0.735 0.00 0.00 +0.193 C ATOM 39 O LIG 1 2.152 5.012 1.448 0.00 0.00 -0.383 OA ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 9