REMARK Name = BDB047416 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.628 0.695 -1.179 0.00 0.00 -0.264 N ATOM 2 C LIG 1 3.671 1.309 -0.316 0.00 0.00 +0.121 C ATOM 3 C LIG 1 4.504 2.404 -1.047 0.00 0.00 +0.106 C ATOM 4 N LIG 1 4.181 2.585 -2.465 0.00 0.00 -0.306 NA ATOM 5 H LIG 1 3.250 2.998 -2.538 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 4.120 1.250 -3.093 0.00 0.00 +0.178 C ATOM 7 C LIG 1 2.969 0.412 -2.517 0.00 0.00 +0.234 C ATOM 8 O LIG 1 2.417 -0.422 -3.235 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 -1.112 -0.553 0.521 0.00 0.00 +0.121 A ATOM 10 C LIG 1 -0.030 -0.241 1.338 0.00 0.00 +0.047 A ATOM 11 C LIG 1 1.194 0.170 0.789 0.00 0.00 +0.027 A ATOM 12 C LIG 1 1.384 0.250 -0.599 0.00 0.00 +0.037 A ATOM 13 C LIG 1 0.280 -0.076 -1.402 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -0.949 -0.476 -0.854 0.00 0.00 +0.047 A BRANCH 9 15 ATOM 15 O LIG 1 -2.245 -0.944 1.175 0.00 0.00 -0.492 OA BRANCH 15 16 ATOM 16 C LIG 1 -3.490 -0.767 0.496 0.00 0.00 +0.231 C BRANCH 16 17 ATOM 17 C LIG 1 -3.945 -2.078 -0.140 0.00 0.00 +0.069 C BRANCH 17 18 ATOM 18 C LIG 1 -5.213 -1.887 -0.956 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 -6.259 -1.455 -0.092 0.00 0.00 -0.375 OA BRANCH 19 20 ATOM 20 C LIG 1 -7.439 -1.100 -0.818 0.00 0.00 +0.198 C BRANCH 20 22 ATOM 21 C LIG 1 -9.477 0.253 -0.117 0.00 0.00 +0.125 A ATOM 22 C LIG 1 -8.559 -0.780 0.145 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -8.736 -1.577 1.290 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -9.789 -1.341 2.175 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -10.689 -0.315 1.914 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -10.536 0.478 0.772 0.00 0.00 +0.046 A BRANCH 21 28 ATOM 27 C LIG 1 -10.049 2.142 -1.453 0.00 0.00 +0.277 C ATOM 28 O LIG 1 -9.269 0.968 -1.268 0.00 0.00 -0.495 OA ENDBRANCH 21 28 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 12 BRANCH 2 29 ATOM 29 C LIG 1 4.604 0.240 0.304 0.00 0.00 +0.184 C BRANCH 29 30 ATOM 30 O LIG 1 5.400 -0.385 -0.707 0.00 0.00 -0.373 OA BRANCH 30 31 ATOM 31 C LIG 1 6.370 -1.285 -0.171 0.00 0.00 +0.195 C BRANCH 31 32 ATOM 32 C LIG 1 7.598 -0.540 0.291 0.00 0.00 -0.021 A ATOM 33 C LIG 1 8.112 -0.730 1.582 0.00 0.00 +0.018 A ATOM 34 C LIG 1 9.261 -0.041 2.010 0.00 0.00 +0.055 A ATOM 35 C LIG 1 9.886 0.854 1.129 0.00 0.00 +0.012 A ATOM 36 C LIG 1 9.385 1.044 -0.159 0.00 0.00 +0.001 A ATOM 37 C LIG 1 8.250 0.348 -0.576 0.00 0.00 +0.006 A BRANCH 34 38 ATOM 38 C LIG 1 9.790 -0.230 3.411 0.00 0.00 +0.417 C ATOM 39 F LIG 1 9.219 0.631 4.297 0.00 0.00 -0.166 F ATOM 40 F LIG 1 11.134 -0.035 3.510 0.00 0.00 -0.166 F ATOM 41 F LIG 1 9.560 -1.479 3.904 0.00 0.00 -0.166 F ENDBRANCH 34 38 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 14