REMARK Name = BDB003783 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.125 1.266 -0.634 0.00 0.00 -0.284 N ATOM 2 H LIG 1 -1.433 2.065 -0.101 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.238 0.504 -0.977 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -3.411 0.998 -0.560 0.00 0.00 -0.195 NA ATOM 5 C LIG 1 -4.555 0.315 -0.828 0.00 0.00 +0.163 A ATOM 6 N LIG 1 -5.758 0.863 -0.342 0.00 0.00 -0.326 N ATOM 7 C LIG 1 -6.613 0.106 0.474 0.00 0.00 +0.058 A ATOM 8 C LIG 1 -7.230 -1.029 -0.079 0.00 0.00 +0.063 A ATOM 9 C LIG 1 -7.019 -1.462 -1.481 0.00 0.00 +0.261 A ATOM 10 N LIG 1 -5.733 -1.546 -2.034 0.00 0.00 -0.307 N ATOM 11 C LIG 1 -5.606 -2.352 -3.249 0.00 0.00 +0.152 C ATOM 12 O LIG 1 -8.017 -1.879 -2.077 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -8.148 -1.794 0.665 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -8.441 -1.466 1.980 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -7.801 -0.382 2.564 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -6.872 0.395 1.841 0.00 0.00 -0.026 A ATOM 17 C LIG 1 -6.169 1.483 2.609 0.00 0.00 +0.046 C ATOM 18 C LIG 1 -5.761 2.319 -0.248 0.00 0.00 +0.151 C ATOM 19 C LIG 1 -4.556 -0.865 -1.570 0.00 0.00 +0.106 A ATOM 20 C LIG 1 -3.289 -1.274 -1.955 0.00 0.00 +0.144 A ATOM 21 N LIG 1 -2.139 -0.629 -1.669 0.00 0.00 -0.220 NA ENDBRANCH 1 3 BRANCH 1 25 ATOM 22 C LIG 1 3.078 0.966 -1.173 0.00 0.00 -0.022 A ATOM 23 C LIG 1 2.510 2.064 -0.498 0.00 0.00 +0.061 A ATOM 24 C LIG 1 1.107 2.120 -0.340 0.00 0.00 +0.036 A ATOM 25 C LIG 1 0.251 1.121 -0.831 0.00 0.00 +0.034 A ATOM 26 C LIG 1 0.836 0.049 -1.500 0.00 0.00 +0.023 A ATOM 27 C LIG 1 2.222 -0.031 -1.671 0.00 0.00 +0.007 A BRANCH 23 28 ATOM 28 C LIG 1 3.357 3.183 0.062 0.00 0.00 +0.418 C ATOM 29 F LIG 1 4.080 3.825 -0.897 0.00 0.00 -0.166 F ATOM 30 F LIG 1 2.634 4.156 0.688 0.00 0.00 -0.166 F ATOM 31 F LIG 1 4.259 2.749 0.987 0.00 0.00 -0.166 F ENDBRANCH 23 28 BRANCH 22 32 ATOM 32 C LIG 1 4.574 0.822 -1.409 0.00 0.00 +0.120 C BRANCH 32 36 ATOM 33 N LIG 1 7.689 -0.792 0.745 0.00 0.00 -0.300 NA ATOM 34 C LIG 1 7.370 -1.516 -0.503 0.00 0.00 +0.100 C ATOM 35 C LIG 1 6.465 -0.681 -1.432 0.00 0.00 +0.100 C ATOM 36 N LIG 1 5.122 -0.429 -0.863 0.00 0.00 -0.296 NA ATOM 37 C LIG 1 5.165 -0.446 0.614 0.00 0.00 +0.100 C ATOM 38 C LIG 1 6.520 -0.030 1.235 0.00 0.00 +0.100 C BRANCH 33 40 ATOM 39 C LIG 1 8.994 -0.971 2.848 0.00 0.00 +0.020 C ATOM 40 C LIG 1 8.245 -1.711 1.744 0.00 0.00 +0.081 C ENDBRANCH 33 40 ENDBRANCH 32 36 ENDBRANCH 22 32 ENDBRANCH 1 25 TORSDOF 6