REMARK Name = BDB001299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.506 -0.452 0.214 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -2.207 -0.367 1.175 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -1.447 -0.531 -0.658 0.00 0.00 +0.302 C ATOM 4 N LIG 1 -0.384 -1.293 -0.197 0.00 0.00 -0.285 N ATOM 5 C LIG 1 0.837 -1.358 -1.010 0.00 0.00 +0.116 C ATOM 6 C LIG 1 2.093 -1.468 -0.122 0.00 0.00 +0.043 C ATOM 7 C LIG 1 1.997 -2.749 0.754 0.00 0.00 +0.010 C ATOM 8 C LIG 1 0.572 -3.271 0.942 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.448 -2.145 0.989 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -1.452 0.029 -1.751 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.650 0.417 -0.088 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 -3.291 1.878 0.286 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 -2.488 3.372 1.999 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -2.924 2.010 1.711 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 -3.738 1.800 2.287 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -4.901 -0.155 0.612 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 -6.226 0.552 0.251 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -7.367 -0.486 0.130 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -8.771 0.107 0.287 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -8.813 1.587 -0.064 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -7.870 2.401 0.823 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -6.628 1.624 1.273 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 3.458 -1.412 -0.918 0.00 0.00 +0.096 C BRANCH 23 24 ATOM 24 C LIG 1 4.635 -1.482 0.090 0.00 0.00 +0.002 A ATOM 25 C LIG 1 5.637 -2.471 0.138 0.00 0.00 +0.047 A ATOM 26 CL LIG 1 5.743 -3.792 -0.972 0.00 0.00 -0.083 Cl ATOM 27 C LIG 1 6.647 -2.433 1.115 0.00 0.00 +0.020 A ATOM 28 C LIG 1 6.687 -1.417 2.065 0.00 0.00 +0.001 A ATOM 29 C LIG 1 5.718 -0.427 2.042 0.00 0.00 +0.000 A ATOM 30 C LIG 1 4.714 -0.459 1.070 0.00 0.00 +0.008 A ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 O LIG 1 3.369 -2.481 -1.865 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 4.059 -3.137 -1.677 0.00 0.00 +0.211 HD ENDBRANCH 23 31 BRANCH 23 33 ATOM 33 C LIG 1 3.573 -0.118 -1.788 0.00 0.00 +0.040 C BRANCH 33 34 ATOM 34 C LIG 1 4.774 -0.047 -2.756 0.00 0.00 +0.005 C BRANCH 34 35 ATOM 35 C LIG 1 6.104 0.460 -2.194 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 6.038 1.878 -1.629 0.00 0.00 +0.159 C BRANCH 36 37 ATOM 37 O LIG 1 7.343 2.391 -1.354 0.00 0.00 -0.383 OA ATOM 38 C LIG 1 7.910 1.880 -0.155 0.00 0.00 +0.193 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 6 23 TORSDOF 13