REMARK Name = BDB027222 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.510 0.777 0.198 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -1.560 0.112 -0.449 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -2.728 0.828 -0.773 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.829 2.186 -0.472 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -1.819 2.842 0.145 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 -0.709 2.135 0.463 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.026 2.998 -0.785 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -4.377 4.098 0.025 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -5.504 4.878 -0.249 0.00 0.00 +0.039 A ATOM 10 C LIG 1 -6.296 4.571 -1.345 0.00 0.00 +0.123 A ATOM 11 F LIG 1 -7.376 5.316 -1.612 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -5.981 3.501 -2.171 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -4.853 2.721 -1.893 0.00 0.00 +0.013 A ENDBRANCH 4 7 BRANCH 1 16 ATOM 14 C LIG 1 3.102 -0.278 0.033 0.00 0.00 +0.056 C ATOM 15 C LIG 1 1.746 0.299 -0.464 0.00 0.00 +0.129 C ATOM 16 N LIG 1 0.666 0.090 0.531 0.00 0.00 -0.327 N ATOM 17 C LIG 1 1.073 0.165 1.951 0.00 0.00 +0.105 C ATOM 18 C LIG 1 2.343 0.986 2.146 0.00 0.00 +0.021 C ATOM 19 C LIG 1 3.528 0.474 1.317 0.00 0.00 +0.027 C BRANCH 14 20 ATOM 20 N LIG 1 2.991 -1.725 0.371 0.00 0.00 -0.322 NA ATOM 21 H LIG 1 3.946 -2.065 0.528 0.00 0.00 +0.119 HD ATOM 22 H LIG 1 2.658 -2.237 -0.444 0.00 0.00 +0.119 HD ENDBRANCH 14 20 BRANCH 14 23 ATOM 23 C LIG 1 4.172 -0.104 -1.078 0.00 0.00 +0.183 C BRANCH 23 24 ATOM 24 O LIG 1 5.411 -0.676 -0.641 0.00 0.00 -0.375 OA BRANCH 24 26 ATOM 25 C LIG 1 7.499 -1.628 -1.254 0.00 0.00 +0.037 C ATOM 26 C LIG 1 6.466 -0.562 -1.600 0.00 0.00 +0.112 C ATOM 27 C LIG 1 7.096 0.825 -1.541 0.00 0.00 +0.037 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 14 23 ENDBRANCH 1 16 BRANCH 2 28 ATOM 28 C LIG 1 -1.496 -1.364 -0.756 0.00 0.00 +0.161 C BRANCH 28 29 ATOM 29 N LIG 1 -2.028 -2.160 0.331 0.00 0.00 -0.310 N ATOM 30 C LIG 1 -3.333 -2.538 0.492 0.00 0.00 +0.166 A ATOM 31 C LIG 1 -3.336 -3.311 1.642 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -4.577 -3.827 2.051 0.00 0.00 +0.147 A ATOM 33 N LIG 1 -5.668 -3.562 1.297 0.00 0.00 -0.219 NA ATOM 34 C LIG 1 -5.514 -2.789 0.200 0.00 0.00 +0.225 A ATOM 35 N LIG 1 -2.060 -3.438 2.156 0.00 0.00 -0.231 NA ATOM 36 N LIG 1 -4.385 -2.234 -0.287 0.00 0.00 -0.216 NA ATOM 37 C LIG 1 -1.301 -2.734 1.340 0.00 0.00 +0.202 A BRANCH 32 38 ATOM 38 N LIG 1 -4.736 -4.621 3.181 0.00 0.00 -0.341 N ATOM 39 H LIG 1 -5.562 -5.201 3.127 0.00 0.00 +0.144 HD ATOM 40 H LIG 1 -3.872 -5.050 3.493 0.00 0.00 +0.144 HD ENDBRANCH 32 38 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 9