REMARK Name = BDB016624 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.336 -0.332 -0.385 0.00 0.00 +0.061 A ATOM 2 C LIG 1 5.276 -1.001 -1.045 0.00 0.00 +0.045 A ATOM 3 C LIG 1 4.040 -0.347 -0.929 0.00 0.00 +0.097 A ATOM 4 C LIG 1 3.921 0.890 -0.193 0.00 0.00 +0.063 A ATOM 5 C LIG 1 2.613 1.281 -0.276 0.00 0.00 +0.221 A ATOM 6 O LIG 1 1.939 2.330 0.194 0.00 0.00 -0.474 OA ATOM 7 C LIG 1 0.783 2.662 -0.583 0.00 0.00 +0.251 C ATOM 8 C LIG 1 -0.172 1.472 -0.791 0.00 0.00 +0.121 C ATOM 9 N LIG 1 -0.976 1.099 0.391 0.00 0.00 -0.277 NA ATOM 10 C LIG 1 -1.368 -0.317 0.200 0.00 0.00 +0.135 C ATOM 11 C LIG 1 -1.945 -0.972 1.433 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -3.224 -1.455 1.144 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -3.999 -2.110 2.077 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -3.453 -2.276 3.350 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -2.170 -1.794 3.663 0.00 0.00 +0.020 A ATOM 16 CL LIG 1 -4.371 -3.084 4.563 0.00 0.00 -0.083 Cl ATOM 17 N LIG 1 -3.561 -1.173 -0.172 0.00 0.00 -0.283 N ATOM 18 H LIG 1 -4.431 -1.417 -0.622 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -1.404 -1.131 2.699 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -0.045 -0.938 -0.295 0.00 0.00 +0.082 C ATOM 21 C LIG 1 -2.534 -0.502 -0.828 0.00 0.00 +0.243 C ATOM 22 O LIG 1 -2.564 -0.130 -1.992 0.00 0.00 -0.273 OA ATOM 23 C LIG 1 0.572 0.171 -1.183 0.00 0.00 +0.141 C ATOM 24 N LIG 1 2.005 0.272 -0.973 0.00 0.00 -0.227 N ATOM 25 C LIG 1 4.933 1.579 0.463 0.00 0.00 +0.016 A ATOM 26 N LIG 1 2.836 -0.690 -1.422 0.00 0.00 -0.168 NA ATOM 27 C LIG 1 6.164 0.903 0.335 0.00 0.00 +0.016 A ENDROOT BRANCH 20 28 ATOM 28 C LIG 1 -0.135 -2.334 -0.895 0.00 0.00 -0.003 A ATOM 29 C LIG 1 0.117 -3.447 -0.074 0.00 0.00 +0.145 A ATOM 30 F LIG 1 0.435 -3.249 1.216 0.00 0.00 -0.204 F ATOM 31 C LIG 1 0.036 -4.750 -0.567 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 0.339 -6.098 0.461 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.300 -4.969 -1.900 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.556 -3.881 -2.732 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.476 -2.575 -2.235 0.00 0.00 +0.007 A ENDBRANCH 20 28 BRANCH 1 37 ATOM 36 O LIG 1 8.693 -0.415 0.111 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 7.709 -0.900 -0.415 0.00 0.00 +0.337 C BRANCH 37 38 ATOM 38 O LIG 1 7.785 -2.051 -1.105 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.729 -2.306 -1.038 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 1 37 BRANCH 9 40 ATOM 40 C LIG 1 -1.977 2.060 0.855 0.00 0.00 +0.086 C BRANCH 40 41 ATOM 41 C LIG 1 -2.963 2.660 -0.161 0.00 0.00 +0.019 C BRANCH 41 42 ATOM 42 C LIG 1 -3.877 3.656 0.500 0.00 0.00 -0.010 C ATOM 43 C LIG 1 -3.457 5.094 0.658 0.00 0.00 +0.004 C ATOM 44 C LIG 1 -4.537 4.731 -0.323 0.00 0.00 +0.004 C ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 9 40 TORSDOF 6