REMARK Name = BDB016842 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.800 0.756 0.411 0.00 0.00 -0.253 N ATOM 2 C LIG 1 -0.951 -0.145 -0.441 0.00 0.00 +0.161 C ATOM 3 C LIG 1 0.393 0.315 -0.032 0.00 0.00 +0.077 A ATOM 4 C LIG 1 0.347 1.281 0.922 0.00 0.00 +0.150 A ATOM 5 N LIG 1 1.580 1.704 1.274 0.00 0.00 -0.223 NA ATOM 6 C LIG 1 2.409 0.984 0.527 0.00 0.00 +0.138 A ATOM 7 N LIG 1 1.707 0.132 -0.339 0.00 0.00 -0.323 N ATOM 8 C LIG 1 -1.019 1.603 1.251 0.00 0.00 +0.272 C ATOM 9 O LIG 1 -1.372 2.453 2.052 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 18 ATOM 10 C LIG 1 -5.410 1.490 1.266 0.00 0.00 +0.151 A ATOM 11 C LIG 1 -6.055 0.835 0.204 0.00 0.00 +0.154 A ATOM 12 N LIG 1 -7.387 0.705 -0.098 0.00 0.00 -0.126 NA ATOM 13 N LIG 1 -7.493 -0.003 -1.215 0.00 0.00 -0.065 NA ATOM 14 N LIG 1 -6.248 -0.318 -1.610 0.00 0.00 -0.247 N ATOM 15 C LIG 1 -6.071 -1.100 -2.804 0.00 0.00 +0.175 C ATOM 16 C LIG 1 -5.298 0.186 -0.762 0.00 0.00 +0.094 A ATOM 17 C LIG 1 -3.895 0.148 -0.736 0.00 0.00 +0.053 A ATOM 18 C LIG 1 -3.230 0.782 0.329 0.00 0.00 +0.043 A ATOM 19 C LIG 1 -4.001 1.432 1.311 0.00 0.00 +0.071 A BRANCH 10 21 ATOM 20 C LIG 1 -5.580 3.190 2.909 0.00 0.00 +0.277 C ATOM 21 O LIG 1 -6.186 2.106 2.213 0.00 0.00 -0.493 OA ENDBRANCH 10 21 ENDBRANCH 1 18 BRANCH 2 22 ATOM 22 C LIG 1 -1.192 -1.620 -0.158 0.00 0.00 -0.021 A ATOM 23 C LIG 1 -1.477 -2.503 -1.215 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -1.702 -3.861 -0.971 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.646 -4.350 0.331 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -1.921 -6.022 0.627 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -1.367 -3.494 1.393 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -1.141 -2.137 1.150 0.00 0.00 +0.007 A ENDBRANCH 2 22 BRANCH 6 29 ATOM 29 C LIG 1 3.835 1.036 0.524 0.00 0.00 -0.006 C ATOM 30 C LIG 1 4.736 -0.073 1.026 0.00 0.00 +0.054 C ATOM 31 C LIG 1 6.156 0.412 1.355 0.00 0.00 +0.089 C ATOM 32 N LIG 1 6.674 1.234 0.254 0.00 0.00 -0.301 NA ATOM 33 C LIG 1 8.080 1.571 0.468 0.00 0.00 +0.105 C ATOM 34 C LIG 1 5.870 2.458 0.116 0.00 0.00 +0.111 C ATOM 35 C LIG 1 4.391 2.202 0.135 0.00 0.00 -0.005 C ENDBRANCH 6 29 BRANCH 7 36 ATOM 36 C LIG 1 2.286 -0.696 -1.393 0.00 0.00 +0.083 C ATOM 37 C LIG 1 1.597 -0.518 -2.747 0.00 0.00 +0.030 C ATOM 38 C LIG 1 2.363 -2.167 -0.989 0.00 0.00 +0.030 C ENDBRANCH 7 36 TORSDOF 5