REMARK Name = BDB019212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.101 -0.276 -1.417 0.00 0.00 +0.039 A ATOM 2 C LIG 1 4.430 0.502 -0.442 0.00 0.00 +0.043 A ATOM 3 C LIG 1 3.113 0.081 -0.199 0.00 0.00 +0.094 A ATOM 4 C LIG 1 2.547 -1.050 -0.927 0.00 0.00 +0.023 A ATOM 5 C LIG 1 1.275 -1.187 -0.469 0.00 0.00 +0.049 A ATOM 6 C LIG 1 0.031 -1.964 -0.598 0.00 0.00 +0.076 C ATOM 7 C LIG 1 -0.748 -1.526 0.693 0.00 0.00 +0.089 C ATOM 8 N LIG 1 -2.189 -1.334 0.589 0.00 0.00 -0.279 NA ATOM 9 C LIG 1 -2.500 0.112 0.533 0.00 0.00 +0.135 C ATOM 10 C LIG 1 -3.497 0.580 -0.505 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -4.605 1.145 0.134 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -5.674 1.678 -0.555 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -5.610 1.642 -1.948 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -4.502 1.089 -2.613 0.00 0.00 +0.020 A ATOM 15 CL LIG 1 -6.913 2.289 -2.870 0.00 0.00 -0.083 Cl ATOM 16 N LIG 1 -4.456 1.079 1.511 0.00 0.00 -0.283 N ATOM 17 H LIG 1 -5.122 1.406 2.195 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -3.431 0.554 -1.890 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -1.133 0.844 0.429 0.00 0.00 +0.082 C ATOM 20 C LIG 1 -3.253 0.479 1.865 0.00 0.00 +0.243 C ATOM 21 O LIG 1 -2.873 0.286 3.011 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 -0.165 -0.144 1.086 0.00 0.00 +0.135 C ATOM 23 N LIG 1 1.134 -0.200 0.451 0.00 0.00 -0.262 N ATOM 24 C LIG 1 3.164 -1.824 -1.896 0.00 0.00 +0.012 A ATOM 25 N LIG 1 2.193 0.579 0.658 0.00 0.00 -0.171 NA ATOM 26 C LIG 1 4.485 -1.378 -2.114 0.00 0.00 +0.014 A ENDROOT BRANCH 19 27 ATOM 27 C LIG 1 -1.074 2.283 0.912 0.00 0.00 -0.003 A ATOM 28 C LIG 1 -1.292 3.322 -0.008 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -1.534 3.015 -1.292 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -1.264 4.662 0.384 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -1.544 5.917 -0.761 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -1.014 4.991 1.713 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -0.795 3.977 2.643 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -0.826 2.635 2.248 0.00 0.00 +0.007 A ENDBRANCH 19 27 BRANCH 1 36 ATOM 35 O LIG 1 6.915 -0.201 -2.918 0.00 0.00 -0.270 OA ATOM 36 C LIG 1 6.510 0.046 -1.787 0.00 0.00 +0.244 C ATOM 37 N LIG 1 7.296 0.589 -0.787 0.00 0.00 -0.308 N ATOM 38 H LIG 1 6.938 0.634 0.158 0.00 0.00 +0.149 HD BRANCH 37 39 ATOM 39 C LIG 1 8.677 0.893 -0.994 0.00 0.00 +0.073 C ATOM 40 C LIG 1 9.745 -0.021 -0.461 0.00 0.00 +0.024 C ATOM 41 C LIG 1 9.546 1.333 0.152 0.00 0.00 +0.024 C ENDBRANCH 37 39 ENDBRANCH 1 36 BRANCH 8 42 ATOM 42 C LIG 1 -2.950 -2.344 -0.123 0.00 0.00 +0.089 C BRANCH 42 43 ATOM 43 C LIG 1 -4.348 -2.544 0.472 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -4.433 -3.114 1.914 0.00 0.00 +0.005 C ATOM 45 C LIG 1 -4.585 -4.517 1.298 0.00 0.00 +0.001 C ATOM 46 C LIG 1 -5.078 -3.833 0.008 0.00 0.00 +0.005 C ENDBRANCH 42 43 ENDBRANCH 8 42 TORSDOF 5