REMARK Name = BDB011338 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.648 0.459 0.751 0.00 0.00 +0.057 A ATOM 2 N LIG 1 -1.872 -0.033 -0.302 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.571 0.232 0.009 0.00 0.00 +0.057 A ATOM 4 C LIG 1 0.755 -0.007 -0.612 0.00 0.00 +0.154 C ATOM 5 N LIG 1 1.602 0.655 0.413 0.00 0.00 -0.282 N ATOM 6 C LIG 1 0.879 1.195 1.489 0.00 0.00 +0.249 C ATOM 7 O LIG 1 1.298 1.794 2.464 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.495 0.901 1.194 0.00 0.00 +0.060 A ATOM 9 C LIG 1 -1.790 1.055 1.681 0.00 0.00 +0.041 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 1.102 -1.471 -0.795 0.00 0.00 -0.021 A ATOM 11 C LIG 1 1.067 -2.380 0.277 0.00 0.00 +0.007 A ATOM 12 C LIG 1 1.391 -3.725 0.086 0.00 0.00 +0.020 A ATOM 13 C LIG 1 1.757 -4.174 -1.180 0.00 0.00 +0.041 A ATOM 14 CL LIG 1 2.156 -5.830 -1.419 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 1.803 -3.290 -2.255 0.00 0.00 +0.020 A ATOM 16 C LIG 1 1.479 -1.944 -2.063 0.00 0.00 +0.007 A ENDBRANCH 4 10 BRANCH 1 18 ATOM 17 C LIG 1 -4.982 1.341 0.418 0.00 0.00 +0.228 A ATOM 18 C LIG 1 -4.101 0.367 0.857 0.00 0.00 +0.078 A ATOM 19 C LIG 1 -4.709 -0.698 1.485 0.00 0.00 +0.129 A ATOM 20 N LIG 1 -6.044 -0.830 1.630 0.00 0.00 -0.222 NA ATOM 21 C LIG 1 -6.795 0.155 1.132 0.00 0.00 +0.216 A ATOM 22 N LIG 1 -6.324 1.254 0.542 0.00 0.00 -0.179 NA BRANCH 21 23 ATOM 23 N LIG 1 -8.161 0.046 1.280 0.00 0.00 -0.327 N ATOM 24 H LIG 1 -8.581 0.964 1.286 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -8.370 -0.564 2.058 0.00 0.00 +0.145 HD ENDBRANCH 21 23 BRANCH 17 27 ATOM 26 C LIG 1 -5.413 3.413 -0.604 0.00 0.00 +0.279 C ATOM 27 O LIG 1 -4.441 2.457 -0.199 0.00 0.00 -0.479 OA ENDBRANCH 17 27 ENDBRANCH 1 18 BRANCH 5 28 ATOM 28 C LIG 1 3.042 0.812 0.226 0.00 0.00 +0.078 C ATOM 29 C LIG 1 3.845 0.068 1.309 0.00 0.00 +0.025 C ATOM 30 C LIG 1 5.232 0.672 1.554 0.00 0.00 +0.033 C ATOM 31 C LIG 1 5.823 1.291 0.286 0.00 0.00 +0.118 C ATOM 32 C LIG 1 4.944 2.454 -0.202 0.00 0.00 +0.033 C ATOM 33 C LIG 1 3.455 2.285 0.129 0.00 0.00 +0.025 C BRANCH 31 34 ATOM 34 O LIG 1 5.881 0.331 -0.778 0.00 0.00 -0.380 OA ATOM 35 C LIG 1 6.938 -0.610 -0.638 0.00 0.00 +0.194 C ENDBRANCH 31 34 ENDBRANCH 5 28 BRANCH 2 36 ATOM 36 C LIG 1 -2.297 -0.722 -1.521 0.00 0.00 +0.081 C ATOM 37 C LIG 1 -2.792 -2.141 -1.250 0.00 0.00 +0.030 C ATOM 38 C LIG 1 -3.281 0.074 -2.377 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 7