REMARK Name = BDB032315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.531 -0.082 -0.421 0.00 0.00 +0.122 A ATOM 2 N LIG 1 -1.011 -0.666 0.679 0.00 0.00 -0.240 NA ATOM 3 C LIG 1 0.301 -1.002 0.674 0.00 0.00 +0.118 A ATOM 4 C LIG 1 1.160 -0.789 -0.395 0.00 0.00 -0.012 A ATOM 5 C LIG 1 0.624 -0.165 -1.518 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.726 0.191 -1.529 0.00 0.00 +0.044 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -7.046 0.274 -0.496 0.00 0.00 +0.200 A ATOM 8 N LIG 1 -5.697 0.288 -0.289 0.00 0.00 -0.307 N ATOM 9 C LIG 1 -4.943 0.776 0.846 0.00 0.00 +0.144 C ATOM 10 C LIG 1 -3.542 0.152 0.885 0.00 0.00 +0.128 C ATOM 11 N LIG 1 -2.891 0.286 -0.435 0.00 0.00 -0.306 N ATOM 12 C LIG 1 -3.638 -0.376 -1.533 0.00 0.00 +0.182 C ATOM 13 C LIG 1 -5.120 -0.232 -1.414 0.00 0.00 +0.151 A ATOM 14 N LIG 1 -6.066 -0.566 -2.264 0.00 0.00 -0.133 NA ATOM 15 N LIG 1 -7.277 -0.247 -1.688 0.00 0.00 -0.128 NA BRANCH 7 17 ATOM 16 F LIG 1 -7.742 2.049 0.861 0.00 0.00 -0.201 F ATOM 17 C LIG 1 -8.036 0.774 0.480 0.00 0.00 +0.408 C ATOM 18 F LIG 1 -8.005 0.034 1.624 0.00 0.00 -0.201 F ENDBRANCH 7 17 ENDBRANCH 1 11 BRANCH 4 19 ATOM 19 C LIG 1 2.606 -1.188 -0.316 0.00 0.00 +0.138 C BRANCH 19 20 ATOM 20 N LIG 1 3.313 -0.266 0.566 0.00 0.00 -0.339 N ATOM 21 H LIG 1 3.028 0.700 0.414 0.00 0.00 +0.146 HD BRANCH 20 22 ATOM 22 C LIG 1 4.711 -0.376 0.600 0.00 0.00 +0.040 A ATOM 23 C LIG 1 5.554 0.759 0.546 0.00 0.00 +0.041 A ATOM 24 C LIG 1 6.933 0.555 0.599 0.00 0.00 +0.141 A ATOM 25 N LIG 1 7.551 1.774 0.523 0.00 0.00 -0.330 N ATOM 26 H LIG 1 8.550 1.911 0.543 0.00 0.00 +0.168 HD ATOM 27 C LIG 1 6.601 2.740 0.425 0.00 0.00 +0.109 A ATOM 28 CL LIG 1 7.108 4.355 0.317 0.00 0.00 -0.064 Cl ATOM 29 N LIG 1 7.587 -0.614 0.709 0.00 0.00 -0.237 NA ATOM 30 C LIG 1 6.750 -1.669 0.790 0.00 0.00 +0.115 A ATOM 31 C LIG 1 5.356 2.170 0.436 0.00 0.00 +0.051 A ATOM 32 C LIG 1 5.361 -1.611 0.745 0.00 0.00 +0.043 A ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 5