REMARK Name = BDB031016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.201 4.180 -1.037 0.00 0.00 +0.221 A ATOM 2 N LIG 1 0.745 3.228 -1.016 0.00 0.00 -0.211 NA ATOM 3 C LIG 1 1.984 3.537 -0.558 0.00 0.00 +0.111 A ATOM 4 C LIG 1 2.283 4.817 -0.141 0.00 0.00 +0.167 A ATOM 5 F LIG 1 3.480 5.176 0.341 0.00 0.00 -0.202 F ATOM 6 C LIG 1 1.268 5.739 -0.220 0.00 0.00 +0.155 A ATOM 7 N LIG 1 0.029 5.452 -0.667 0.00 0.00 -0.220 NA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.942 2.406 -0.534 0.00 0.00 +0.005 A ATOM 9 C LIG 1 4.332 2.597 -0.671 0.00 0.00 +0.027 A ATOM 10 C LIG 1 5.195 1.484 -0.637 0.00 0.00 +0.041 A ATOM 11 C LIG 1 4.722 0.184 -0.478 0.00 0.00 +0.080 A ATOM 12 N LIG 1 5.691 -0.803 -0.460 0.00 0.00 -0.225 NA ATOM 13 C LIG 1 6.883 -0.277 -0.610 0.00 0.00 +0.159 A ATOM 14 C LIG 1 3.337 -0.015 -0.351 0.00 0.00 +0.029 A ATOM 15 S LIG 1 6.910 1.435 -0.774 0.00 0.00 -0.052 S ATOM 16 C LIG 1 2.472 1.089 -0.384 0.00 0.00 +0.012 A BRANCH 13 17 ATOM 17 N LIG 1 8.044 -0.972 -0.633 0.00 0.00 -0.321 N ATOM 18 H LIG 1 8.893 -0.440 -0.485 0.00 0.00 +0.148 HD BRANCH 17 19 ATOM 19 C LIG 1 8.061 -2.344 -0.158 0.00 0.00 +0.072 C ATOM 20 C LIG 1 8.127 -2.418 1.376 0.00 0.00 +0.022 C ATOM 21 C LIG 1 9.384 -3.218 1.711 0.00 0.00 +0.002 C ATOM 22 C LIG 1 9.658 -4.034 0.460 0.00 0.00 +0.002 C ATOM 23 C LIG 1 9.322 -3.059 -0.656 0.00 0.00 +0.022 C ENDBRANCH 17 19 ENDBRANCH 13 17 ENDBRANCH 3 8 BRANCH 1 24 ATOM 24 N LIG 1 -1.484 3.919 -1.508 0.00 0.00 -0.268 N ATOM 25 H LIG 1 -2.043 4.740 -1.331 0.00 0.00 +0.156 HD BRANCH 24 29 ATOM 26 C LIG 1 -3.725 0.403 -1.172 0.00 0.00 -0.015 A ATOM 27 C LIG 1 -2.498 0.575 -0.546 0.00 0.00 +0.117 A ATOM 28 N LIG 1 -1.750 1.700 -0.625 0.00 0.00 -0.240 NA ATOM 29 C LIG 1 -2.212 2.727 -1.369 0.00 0.00 +0.125 A ATOM 30 C LIG 1 -3.431 2.631 -2.043 0.00 0.00 +0.044 A ATOM 31 C LIG 1 -4.189 1.465 -1.945 0.00 0.00 +0.010 A BRANCH 26 32 ATOM 32 C LIG 1 -4.484 -0.894 -1.057 0.00 0.00 +0.121 C BRANCH 32 36 ATOM 33 N LIG 1 -7.628 -2.205 1.301 0.00 0.00 -0.300 NA ATOM 34 C LIG 1 -6.455 -1.406 1.695 0.00 0.00 +0.100 C ATOM 35 C LIG 1 -6.085 -0.278 0.704 0.00 0.00 +0.100 C ATOM 36 N LIG 1 -5.899 -0.713 -0.698 0.00 0.00 -0.296 NA ATOM 37 C LIG 1 -6.657 -1.952 -0.980 0.00 0.00 +0.100 C ATOM 38 C LIG 1 -7.940 -2.078 -0.132 0.00 0.00 +0.100 C BRANCH 33 40 ATOM 39 C LIG 1 -9.388 -0.641 2.262 0.00 0.00 +0.020 C ATOM 40 C LIG 1 -8.795 -2.045 2.170 0.00 0.00 +0.081 C ENDBRANCH 33 40 ENDBRANCH 32 36 ENDBRANCH 26 32 ENDBRANCH 24 29 ENDBRANCH 1 24 TORSDOF 8