REMARK Name = BDB040848 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -2.015 -0.191 -0.615 0.00 0.00 -0.125 S ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.173 -0.880 -1.772 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -4.521 -0.554 -1.748 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -5.275 0.361 -0.839 0.00 0.00 +0.145 C ATOM 5 N LIG 1 -6.633 0.291 -1.362 0.00 0.00 -0.282 N ATOM 6 C LIG 1 -6.744 -0.611 -2.409 0.00 0.00 +0.248 C ATOM 7 O LIG 1 -7.743 -0.944 -3.015 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -5.396 -1.118 -2.678 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -4.990 -2.001 -3.658 0.00 0.00 +0.051 A ATOM 10 C LIG 1 -3.638 -2.309 -3.691 0.00 0.00 +0.125 A ATOM 11 F LIG 1 -3.181 -3.153 -4.625 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -2.733 -1.759 -2.771 0.00 0.00 +0.053 A BRANCH 5 13 ATOM 13 C LIG 1 -7.803 0.828 -0.668 0.00 0.00 +0.163 C ATOM 14 C LIG 1 -7.975 0.174 0.714 0.00 0.00 +0.240 C ATOM 15 O LIG 1 -7.810 -1.025 0.927 0.00 0.00 -0.273 OA ATOM 16 N LIG 1 -8.291 1.022 1.743 0.00 0.00 -0.255 N ATOM 17 H LIG 1 -8.438 0.554 2.629 0.00 0.00 +0.158 HD ATOM 18 C LIG 1 -7.687 2.241 1.896 0.00 0.00 +0.219 C ATOM 19 O LIG 1 -7.515 2.724 3.011 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 -7.132 2.885 0.649 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -7.814 2.356 -0.602 0.00 0.00 +0.041 C ENDBRANCH 5 13 ENDBRANCH 1 2 BRANCH 1 22 ATOM 22 C LIG 1 -2.236 -1.348 0.785 0.00 0.00 +0.074 C BRANCH 22 23 ATOM 23 C LIG 1 -1.637 -2.741 0.573 0.00 0.00 +0.011 C BRANCH 23 24 ATOM 24 C LIG 1 -0.146 -2.797 0.219 0.00 0.00 +0.001 C BRANCH 24 25 ATOM 25 C LIG 1 0.756 -2.158 1.278 0.00 0.00 +0.000 C BRANCH 25 26 ATOM 26 C LIG 1 2.231 -2.287 0.891 0.00 0.00 +0.001 C BRANCH 26 27 ATOM 27 C LIG 1 3.189 -1.678 1.916 0.00 0.00 +0.015 C BRANCH 27 28 ATOM 28 C LIG 1 3.063 -0.172 2.206 0.00 0.00 +0.084 C BRANCH 28 30 ATOM 29 C LIG 1 2.192 1.025 0.262 0.00 0.00 +0.105 C ATOM 30 N LIG 1 3.326 0.817 1.155 0.00 0.00 -0.300 NA BRANCH 30 31 ATOM 31 C LIG 1 4.678 0.904 0.551 0.00 0.00 +0.022 C ATOM 32 C LIG 1 5.809 0.639 1.597 0.00 0.00 +0.026 C ATOM 33 C LIG 1 7.208 0.798 0.979 0.00 0.00 -0.009 C ATOM 34 C LIG 1 7.357 -0.183 -0.194 0.00 0.00 +0.007 C ATOM 35 C LIG 1 6.295 0.113 -1.263 0.00 0.00 -0.009 C ATOM 36 C LIG 1 6.465 1.556 -1.761 0.00 0.00 +0.007 C ATOM 37 C LIG 1 6.309 2.535 -0.588 0.00 0.00 -0.009 C ATOM 38 C LIG 1 7.375 2.235 0.472 0.00 0.00 +0.007 C ATOM 39 C LIG 1 4.890 -0.056 -0.654 0.00 0.00 +0.026 C ATOM 40 C LIG 1 4.909 2.363 0.030 0.00 0.00 +0.026 C ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 11