REMARK Name = BDB006304 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.293 -1.061 -0.080 0.00 0.00 -0.229 N ATOM 2 C LIG 1 0.512 0.058 0.289 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.665 -0.111 -0.417 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.984 0.501 -0.705 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.639 -0.536 -1.567 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.800 -1.681 -1.732 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.000 -2.712 -2.350 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.592 -1.359 -1.004 0.00 0.00 +0.154 A ATOM 9 N LIG 1 0.526 -2.007 -0.717 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.897 -0.347 -2.151 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.557 0.828 -2.083 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -5.802 1.035 -2.658 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.419 2.347 -2.525 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.476 0.040 -3.371 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.571 0.208 -3.902 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -5.763 -1.272 -3.442 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -6.531 -2.572 -4.272 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -4.563 -1.427 -2.865 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.668 0.723 0.632 0.00 0.00 -0.019 A ATOM 20 C LIG 1 -3.164 -0.340 1.411 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -3.786 -0.090 2.633 0.00 0.00 +0.142 A ATOM 22 F LIG 1 -4.242 -1.132 3.345 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -3.930 1.210 3.105 0.00 0.00 +0.076 A ATOM 24 CL LIG 1 -4.696 1.522 4.614 0.00 0.00 -0.081 Cl ATOM 25 C LIG 1 -3.449 2.276 2.348 0.00 0.00 +0.023 A ATOM 26 C LIG 1 -2.822 2.035 1.120 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 28 ATOM 27 C LIG 1 3.685 -0.476 -0.046 0.00 0.00 +0.245 A ATOM 28 C LIG 1 2.652 -1.364 0.105 0.00 0.00 +0.145 A ATOM 29 C LIG 1 3.039 -2.658 0.355 0.00 0.00 +0.147 A ATOM 30 N LIG 1 4.322 -3.027 0.552 0.00 0.00 -0.220 NA ATOM 31 C LIG 1 5.271 -2.083 0.460 0.00 0.00 +0.220 A ATOM 32 N LIG 1 4.978 -0.808 0.155 0.00 0.00 -0.178 NA BRANCH 31 33 ATOM 33 N LIG 1 6.605 -2.441 0.651 0.00 0.00 -0.306 N ATOM 34 C LIG 1 7.484 -1.343 1.016 0.00 0.00 +0.132 C ATOM 35 C LIG 1 6.800 -3.701 1.349 0.00 0.00 +0.132 C ENDBRANCH 31 33 BRANCH 27 37 ATOM 36 C LIG 1 4.575 1.562 -0.799 0.00 0.00 +0.279 C ATOM 37 O LIG 1 3.410 0.789 -0.518 0.00 0.00 -0.478 OA ENDBRANCH 27 37 ENDBRANCH 1 28 BRANCH 2 38 ATOM 38 C LIG 1 0.796 1.111 1.340 0.00 0.00 +0.032 C ATOM 39 C LIG 1 1.833 0.761 2.402 0.00 0.00 +0.014 C ATOM 40 C LIG 1 1.024 2.498 0.742 0.00 0.00 +0.014 C ENDBRANCH 2 38 TORSDOF 6