REMARK Name = BDB030663 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.403 0.118 -0.443 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -2.737 -1.167 0.049 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -1.736 -2.140 0.137 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -0.424 -1.851 -0.253 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -0.096 -0.578 -0.741 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -1.094 0.408 -0.835 0.00 0.00 +0.053 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -4.076 -1.410 0.447 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.212 -1.480 1.923 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -5.614 -1.999 2.312 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -5.949 -3.341 1.781 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -5.883 -4.370 2.817 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.096 -3.705 0.628 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.751 -2.509 -0.289 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 1.233 -0.271 -1.141 0.00 0.00 -0.219 N ATOM 15 N LIG 1 1.580 0.949 -1.607 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 2.872 0.941 -1.900 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 3.377 -0.300 -1.613 0.00 0.00 +0.167 A ATOM 18 C LIG 1 2.346 -1.086 -1.131 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.784 -0.633 -1.819 0.00 0.00 +0.266 C ATOM 20 N LIG 1 5.177 -1.878 -1.356 0.00 0.00 -0.310 N ATOM 21 H LIG 1 4.520 -2.455 -0.853 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 5.577 0.142 -2.345 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 6.550 -2.332 -1.444 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 7.343 -2.096 -0.157 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 7.615 -0.609 0.112 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 8.379 -0.408 1.357 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 9.818 -0.734 1.219 0.00 0.00 +0.112 C ATOM 28 C LIG 1 10.629 0.292 0.406 0.00 0.00 +0.175 C ATOM 29 O LIG 1 10.486 1.613 0.940 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 9.104 1.993 0.981 0.00 0.00 +0.175 C ATOM 31 C LIG 1 8.281 1.000 1.818 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 5 14 BRANCH 1 33 ATOM 32 C LIG 1 -3.466 2.350 -0.895 0.00 0.00 +0.248 C ATOM 33 N LIG 1 -3.477 1.028 -0.516 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -4.343 0.610 -0.185 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 -2.478 3.018 -1.175 0.00 0.00 -0.270 OA BRANCH 32 39 ATOM 36 C LIG 1 -8.472 2.180 -1.521 0.00 0.00 +0.044 C ATOM 37 C LIG 1 -7.218 2.951 -1.228 0.00 0.00 -0.049 A ATOM 38 C LIG 1 -5.976 2.301 -1.225 0.00 0.00 +0.016 A ATOM 39 C LIG 1 -4.806 3.009 -0.916 0.00 0.00 +0.038 A ATOM 40 C LIG 1 -4.878 4.379 -0.635 0.00 0.00 +0.016 A ATOM 41 C LIG 1 -6.112 5.042 -0.636 0.00 0.00 -0.049 A ATOM 42 C LIG 1 -6.187 6.501 -0.291 0.00 0.00 +0.044 C ATOM 43 C LIG 1 -7.278 4.315 -0.911 0.00 0.00 +0.006 A ENDBRANCH 32 39 ENDBRANCH 1 33 TORSDOF 9