REMARK Name = BDB019268 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.127 -0.316 -0.545 0.00 0.00 +0.061 A ATOM 2 C LIG 1 5.184 -0.662 0.436 0.00 0.00 +0.044 A ATOM 3 C LIG 1 3.903 -0.101 0.347 0.00 0.00 +0.090 A ATOM 4 N LIG 1 2.817 -0.277 1.187 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 1.881 0.462 0.649 0.00 0.00 +0.116 A ATOM 6 C LIG 1 0.461 0.765 0.943 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -0.438 -0.485 0.941 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -1.617 -0.087 0.017 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -2.376 -1.278 -0.528 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -3.707 -1.205 -0.112 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -4.642 -2.161 -0.444 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -4.206 -3.228 -1.231 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -2.872 -3.316 -1.667 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -5.324 -4.458 -1.681 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -3.915 -0.059 0.640 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -4.793 0.236 1.040 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -1.942 -2.332 -1.317 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -0.934 0.718 -1.022 0.00 0.00 -0.279 NA ATOM 19 C LIG 1 -2.749 0.693 0.762 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -2.670 1.769 1.333 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 0.024 1.587 -0.322 0.00 0.00 +0.089 C ATOM 22 C LIG 1 1.312 1.902 -1.123 0.00 0.00 +0.143 C ATOM 23 N LIG 1 2.314 1.088 -0.476 0.00 0.00 -0.326 N ATOM 24 C LIG 1 3.602 0.761 -0.715 0.00 0.00 +0.069 A ATOM 25 C LIG 1 4.516 1.100 -1.714 0.00 0.00 +0.029 A ATOM 26 C LIG 1 5.792 0.536 -1.608 0.00 0.00 +0.017 A ENDROOT BRANCH 7 27 ATOM 27 C LIG 1 -0.795 -1.106 2.284 0.00 0.00 -0.004 A ATOM 28 C LIG 1 -1.078 -0.366 3.439 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -1.040 0.973 3.401 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -1.417 -0.995 4.641 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -1.768 -0.066 6.049 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -1.482 -2.384 4.712 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -1.207 -3.143 3.577 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -0.868 -2.510 2.377 0.00 0.00 +0.007 A ENDBRANCH 7 27 BRANCH 1 36 ATOM 35 O LIG 1 8.104 -1.218 -1.502 0.00 0.00 -0.245 OA ATOM 36 C LIG 1 7.498 -0.873 -0.503 0.00 0.00 +0.337 C BRANCH 36 37 ATOM 37 O LIG 1 8.021 -0.909 0.740 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 7.488 -0.460 1.423 0.00 0.00 +0.295 HD ENDBRANCH 36 37 ENDBRANCH 1 36 BRANCH 18 39 ATOM 39 C LIG 1 -1.709 1.308 -2.105 0.00 0.00 +0.089 C BRANCH 39 40 ATOM 40 C LIG 1 -2.331 2.644 -1.843 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -1.600 3.928 -2.157 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -2.760 3.502 -3.010 0.00 0.00 +0.005 C ENDBRANCH 39 40 ENDBRANCH 18 39 TORSDOF 5