REMARK Name = BDB026259 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.146 -0.866 -1.306 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.387 0.295 -0.989 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.002 0.228 -0.823 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.681 -0.983 -0.996 0.00 0.00 +0.016 A ATOM 5 C LIG 1 0.939 -2.112 -1.355 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.548 -3.295 -1.535 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.446 -2.057 -1.518 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -2.769 -2.684 1.228 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.855 -1.874 0.504 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.650 -2.631 -0.492 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -5.248 -3.850 0.043 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.868 -2.906 -1.710 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.281 -1.628 -2.351 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -2.545 -0.776 -1.395 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -3.267 -0.568 -0.109 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 3.145 -1.052 -0.817 0.00 0.00 -0.024 C ATOM 17 C LIG 1 3.680 -0.706 0.561 0.00 0.00 +0.142 C ATOM 18 N LIG 1 5.151 -0.651 0.594 0.00 0.00 -0.305 N ATOM 19 C LIG 1 5.842 -1.635 -0.251 0.00 0.00 +0.111 C ATOM 20 C LIG 1 5.412 -1.489 -1.714 0.00 0.00 +0.046 C ATOM 21 C LIG 1 3.925 -1.383 -1.861 0.00 0.00 -0.020 C BRANCH 18 22 ATOM 22 C LIG 1 5.775 -0.318 1.768 0.00 0.00 +0.162 A ATOM 23 S LIG 1 5.058 0.702 2.982 0.00 0.00 -0.042 S ATOM 24 C LIG 1 6.459 0.577 3.943 0.00 0.00 +0.110 A ATOM 25 C LIG 1 7.385 -0.213 3.307 0.00 0.00 +0.139 A ATOM 26 N LIG 1 6.994 -0.712 2.081 0.00 0.00 -0.232 NA BRANCH 24 27 ATOM 27 C LIG 1 6.631 1.201 5.208 0.00 0.00 +0.108 C ATOM 28 N LIG 1 6.784 1.702 6.244 0.00 0.00 -0.190 NA ENDBRANCH 24 27 ENDBRANCH 18 22 ENDBRANCH 4 16 BRANCH 2 29 ATOM 29 N LIG 1 -1.105 1.509 -0.931 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.076 1.402 -1.213 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -0.673 2.731 -0.482 0.00 0.00 +0.250 C ATOM 32 O LIG 1 0.406 3.007 0.026 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -1.725 3.783 -0.583 0.00 0.00 +0.062 A ATOM 34 C LIG 1 -2.268 4.437 0.603 0.00 0.00 +0.036 A ATOM 35 C LIG 1 -3.195 5.404 0.459 0.00 0.00 +0.080 A ATOM 36 C LIG 1 -3.663 5.805 -0.891 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -4.504 6.681 -1.040 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -3.093 5.132 -1.945 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -3.407 5.417 -2.866 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -2.144 4.150 -1.805 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -1.780 3.975 1.946 0.00 0.00 +0.372 C ATOM 42 F LIG 1 -2.420 4.628 2.957 0.00 0.00 -0.204 F ATOM 43 F LIG 1 -2.069 2.656 2.125 0.00 0.00 -0.204 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 7