REMARK Name = BDB034687 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.488 1.061 0.090 0.00 0.00 -0.292 N ATOM 2 C LIG 1 -1.238 0.434 -0.022 0.00 0.00 +0.072 A ATOM 3 C LIG 1 -1.012 0.170 -1.373 0.00 0.00 +0.070 A ATOM 4 C LIG 1 0.139 -0.447 -1.807 0.00 0.00 +0.030 A ATOM 5 C LIG 1 1.085 -0.798 -0.835 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.875 -0.536 0.541 0.00 0.00 +0.033 A ATOM 7 N LIG 1 -2.112 0.642 -2.097 0.00 0.00 -0.295 N ATOM 8 C LIG 1 -2.261 0.573 -3.521 0.00 0.00 +0.154 C ATOM 9 C LIG 1 -0.312 0.099 0.946 0.00 0.00 +0.051 A ATOM 10 C LIG 1 -3.041 1.216 -1.204 0.00 0.00 +0.330 A ATOM 11 O LIG 1 -4.110 1.732 -1.485 0.00 0.00 -0.246 OA ENDROOT BRANCH 6 12 ATOM 12 N LIG 1 1.841 -0.840 1.525 0.00 0.00 -0.313 N ATOM 13 H LIG 1 1.427 -1.026 2.437 0.00 0.00 +0.152 HD BRANCH 12 14 ATOM 14 C LIG 1 3.245 -0.988 1.448 0.00 0.00 +0.054 A ATOM 15 C LIG 1 3.934 -1.864 2.305 0.00 0.00 +0.110 A ATOM 16 C LIG 1 5.305 -1.990 2.141 0.00 0.00 +0.149 A ATOM 17 CL LIG 1 6.279 -3.024 3.116 0.00 0.00 -0.061 Cl ATOM 18 N LIG 1 6.027 -1.331 1.210 0.00 0.00 -0.229 NA ATOM 19 C LIG 1 5.365 -0.489 0.385 0.00 0.00 +0.132 A ATOM 20 C LIG 1 3.988 -0.299 0.476 0.00 0.00 +0.058 A BRANCH 19 21 ATOM 21 C LIG 1 6.193 0.202 -0.602 0.00 0.00 +0.277 A ATOM 22 O LIG 1 5.541 1.030 -1.476 0.00 0.00 -0.331 OA ATOM 23 N LIG 1 6.512 1.572 -2.320 0.00 0.00 -0.061 NA ATOM 24 C LIG 1 7.646 1.019 -1.872 0.00 0.00 +0.169 A ATOM 25 C LIG 1 8.959 1.309 -2.475 0.00 0.00 +0.091 C ATOM 26 N LIG 1 7.493 0.165 -0.812 0.00 0.00 -0.191 NA ENDBRANCH 19 21 BRANCH 15 27 ATOM 27 C LIG 1 3.244 -2.603 3.314 0.00 0.00 +0.104 C ATOM 28 N LIG 1 2.633 -3.162 4.126 0.00 0.00 -0.191 NA ENDBRANCH 15 27 ENDBRANCH 12 14 ENDBRANCH 6 12 BRANCH 1 29 ATOM 29 C LIG 1 -3.091 1.544 1.304 0.00 0.00 +0.128 C BRANCH 29 30 ATOM 30 C LIG 1 -3.650 0.452 2.227 0.00 0.00 +0.036 C BRANCH 30 31 ATOM 31 C LIG 1 -4.851 -0.364 1.708 0.00 0.00 +0.096 C ATOM 32 C LIG 1 -4.445 -1.434 0.694 0.00 0.00 +0.019 C BRANCH 31 33 ATOM 33 C LIG 1 -5.974 0.553 1.242 0.00 0.00 +0.310 C ATOM 34 O LIG 1 -6.280 1.585 1.829 0.00 0.00 -0.251 OA BRANCH 33 36 ATOM 35 C LIG 1 -7.614 0.939 -0.380 0.00 0.00 +0.280 C ATOM 36 O LIG 1 -6.611 0.069 0.144 0.00 0.00 -0.468 OA ENDBRANCH 33 36 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 9