REMARK Name = BDB022784 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.364 -0.569 1.439 0.00 0.00 +0.101 A ATOM 2 C LIG 1 -0.357 0.692 0.771 0.00 0.00 +0.080 A ATOM 3 C LIG 1 0.685 1.381 1.363 0.00 0.00 +0.122 A ATOM 4 N LIG 1 1.194 0.568 2.328 0.00 0.00 -0.266 N ATOM 5 N LIG 1 0.537 -0.602 2.438 0.00 0.00 -0.173 NA ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -1.174 1.219 -0.310 0.00 0.00 +0.248 C ATOM 7 N LIG 1 -2.501 0.859 -0.250 0.00 0.00 -0.307 N ATOM 8 H LIG 1 -2.833 0.536 0.650 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -0.731 1.999 -1.146 0.00 0.00 -0.270 OA BRANCH 7 10 ATOM 10 C LIG 1 -3.474 1.521 -1.093 0.00 0.00 +0.145 C BRANCH 10 11 ATOM 11 C LIG 1 -4.849 0.873 -1.127 0.00 0.00 +0.034 A ATOM 12 C LIG 1 -5.226 -0.039 -0.117 0.00 0.00 +0.171 A ATOM 13 F LIG 1 -4.394 -0.266 0.916 0.00 0.00 -0.201 F ATOM 14 C LIG 1 -6.445 -0.728 -0.123 0.00 0.00 +0.156 A ATOM 15 C LIG 1 -7.334 -0.499 -1.164 0.00 0.00 +0.050 A ATOM 16 C LIG 1 -7.023 0.431 -2.159 0.00 0.00 +0.032 A ATOM 17 C LIG 1 -5.805 1.144 -2.142 0.00 0.00 +0.076 A BRANCH 17 18 ATOM 18 N LIG 1 -5.616 2.156 -3.131 0.00 0.00 -0.200 N ATOM 19 N LIG 1 -4.665 3.109 -3.052 0.00 0.00 -0.039 NA ATOM 20 N LIG 1 -4.857 3.924 -4.080 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 -5.913 3.509 -4.840 0.00 0.00 -0.116 NA ATOM 22 C LIG 1 -6.363 2.419 -4.258 0.00 0.00 +0.250 A ENDBRANCH 17 18 BRANCH 14 23 ATOM 23 O LIG 1 -6.647 -1.582 0.927 0.00 0.00 -0.492 OA ATOM 24 C LIG 1 -7.867 -2.309 0.951 0.00 0.00 +0.277 C ENDBRANCH 14 23 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 2 6 BRANCH 1 25 ATOM 25 C LIG 1 -1.180 -1.792 1.145 0.00 0.00 +0.217 C BRANCH 25 27 ATOM 26 C LIG 1 -1.245 -3.833 -0.040 0.00 0.00 +0.194 C ATOM 27 O LIG 1 -0.519 -2.636 0.193 0.00 0.00 -0.377 OA ENDBRANCH 25 27 ENDBRANCH 1 25 BRANCH 4 28 ATOM 28 C LIG 1 2.307 0.865 3.219 0.00 0.00 +0.180 C BRANCH 28 29 ATOM 29 C LIG 1 3.627 0.678 2.531 0.00 0.00 -0.008 A ATOM 30 C LIG 1 4.080 -0.585 2.181 0.00 0.00 +0.118 A ATOM 31 N LIG 1 5.262 -0.824 1.565 0.00 0.00 -0.240 NA ATOM 32 C LIG 1 6.051 0.219 1.230 0.00 0.00 +0.121 A ATOM 33 C LIG 1 5.668 1.518 1.565 0.00 0.00 +0.044 A ATOM 34 C LIG 1 4.455 1.751 2.215 0.00 0.00 +0.010 A BRANCH 32 35 ATOM 35 N LIG 1 7.250 -0.045 0.598 0.00 0.00 -0.309 N ATOM 36 C LIG 1 7.457 -1.409 0.065 0.00 0.00 +0.181 C ATOM 37 C LIG 1 8.394 -1.216 -1.131 0.00 0.00 +0.266 C ATOM 38 F LIG 1 7.700 -1.206 -2.296 0.00 0.00 -0.204 F ATOM 39 F LIG 1 9.328 -2.185 -1.223 0.00 0.00 -0.204 F ATOM 40 C LIG 1 9.032 0.138 -0.909 0.00 0.00 +0.096 C ATOM 41 C LIG 1 7.889 0.927 -0.285 0.00 0.00 +0.112 C ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 10