REMARK Name = BDB011305 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.177 -1.248 -0.753 0.00 0.00 +0.057 A ATOM 2 N LIG 1 -1.510 -0.072 -0.373 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.186 -0.385 -0.248 0.00 0.00 +0.057 A ATOM 4 C LIG 1 1.087 0.307 0.096 0.00 0.00 +0.154 C ATOM 5 N LIG 1 2.037 -0.832 -0.112 0.00 0.00 -0.280 N ATOM 6 C LIG 1 1.400 -2.012 -0.542 0.00 0.00 +0.249 C ATOM 7 O LIG 1 1.918 -3.060 -0.887 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.004 -1.695 -0.588 0.00 0.00 +0.060 A ATOM 9 C LIG 1 -1.228 -2.259 -0.901 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.472 -0.674 -0.364 0.00 0.00 +0.095 C ATOM 11 C LIG 1 3.755 -0.351 -1.841 0.00 0.00 +0.130 C ATOM 12 N LIG 1 5.159 -0.089 -2.148 0.00 0.00 -0.303 N ATOM 13 C LIG 1 5.500 0.010 -3.557 0.00 0.00 +0.132 C ATOM 14 C LIG 1 6.008 0.521 -1.233 0.00 0.00 +0.215 C ATOM 15 O LIG 1 7.047 1.093 -1.559 0.00 0.00 -0.276 OA ATOM 16 C LIG 1 5.656 0.354 0.231 0.00 0.00 +0.098 C ATOM 17 C LIG 1 4.162 0.374 0.500 0.00 0.00 +0.033 C ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 1.142 0.833 1.516 0.00 0.00 -0.021 A ATOM 19 C LIG 1 1.430 2.189 1.754 0.00 0.00 +0.007 A ATOM 20 C LIG 1 1.492 2.688 3.058 0.00 0.00 +0.020 A ATOM 21 C LIG 1 1.265 1.838 4.138 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 1.337 2.455 5.741 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 0.980 0.492 3.925 0.00 0.00 +0.020 A ATOM 24 C LIG 1 0.921 -0.008 2.622 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 -4.579 -1.408 -0.001 0.00 0.00 +0.228 A ATOM 26 C LIG 1 -3.615 -1.352 -0.994 0.00 0.00 +0.078 A ATOM 27 C LIG 1 -4.121 -1.421 -2.274 0.00 0.00 +0.129 A ATOM 28 N LIG 1 -5.436 -1.506 -2.563 0.00 0.00 -0.222 NA ATOM 29 C LIG 1 -6.274 -1.522 -1.524 0.00 0.00 +0.216 A ATOM 30 N LIG 1 -5.904 -1.493 -0.243 0.00 0.00 -0.179 NA BRANCH 29 31 ATOM 31 N LIG 1 -7.621 -1.619 -1.797 0.00 0.00 -0.327 N ATOM 32 H LIG 1 -7.754 -2.034 -2.709 0.00 0.00 +0.145 HD ATOM 33 H LIG 1 -8.103 -2.046 -1.020 0.00 0.00 +0.145 HD ENDBRANCH 29 31 BRANCH 25 35 ATOM 34 C LIG 1 -5.195 -1.466 2.266 0.00 0.00 +0.279 C ATOM 35 O LIG 1 -4.143 -1.375 1.312 0.00 0.00 -0.479 OA ENDBRANCH 25 35 ENDBRANCH 1 26 BRANCH 2 36 ATOM 36 C LIG 1 -2.145 1.241 -0.233 0.00 0.00 +0.081 C ATOM 37 C LIG 1 -1.440 2.338 -1.032 0.00 0.00 +0.030 C ATOM 38 C LIG 1 -2.351 1.647 1.225 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6