REMARK Name = BDB062774 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.974 0.595 -1.541 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -2.286 0.255 -1.185 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -2.688 -1.080 -0.973 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -4.076 -1.401 -0.579 0.00 0.00 +0.085 A ATOM 5 N LIG 1 -4.981 -0.335 -0.451 0.00 0.00 -0.332 N ATOM 6 H LIG 1 -5.764 -0.524 -1.088 0.00 0.00 +0.147 HD ATOM 7 C LIG 1 -5.588 -0.077 0.881 0.00 0.00 +0.146 C ATOM 8 C LIG 1 -6.607 -1.163 1.317 0.00 0.00 +0.300 C ATOM 9 F LIG 1 -7.717 -1.103 0.527 0.00 0.00 -0.200 F ATOM 10 F LIG 1 -7.034 -0.893 2.586 0.00 0.00 -0.200 F ATOM 11 C LIG 1 -6.057 -2.586 1.293 0.00 0.00 +0.306 C ATOM 12 O LIG 1 -5.716 -3.039 -0.023 0.00 0.00 -0.479 OA ATOM 13 C LIG 1 -4.418 -2.686 -0.372 0.00 0.00 +0.207 A ATOM 14 C LIG 1 -3.433 -3.803 -0.543 0.00 0.00 +0.295 A ATOM 15 N LIG 1 -2.144 -3.465 -0.934 0.00 0.00 -0.308 N ATOM 16 C LIG 1 -1.179 -4.539 -1.116 0.00 0.00 +0.152 C ATOM 17 O LIG 1 -3.792 -4.958 -0.312 0.00 0.00 -0.264 OA ATOM 18 C LIG 1 -1.751 -2.111 -1.147 0.00 0.00 +0.054 A ATOM 19 C LIG 1 -0.445 -1.778 -1.534 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -0.068 -0.446 -1.734 0.00 0.00 +0.025 A ENDROOT BRANCH 7 21 ATOM 21 C LIG 1 -6.233 1.299 0.919 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -5.736 2.468 0.100 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -7.070 1.847 -0.214 0.00 0.00 +0.006 C ENDBRANCH 7 21 BRANCH 1 24 ATOM 24 N LIG 1 -0.651 1.947 -1.766 0.00 0.00 -0.298 N ATOM 25 H LIG 1 -1.403 2.583 -1.517 0.00 0.00 +0.154 HD BRANCH 24 28 ATOM 26 C LIG 1 2.866 2.562 -1.103 0.00 0.00 +0.220 A ATOM 27 N LIG 1 1.676 1.942 -1.183 0.00 0.00 -0.198 NA ATOM 28 C LIG 1 0.603 2.605 -1.663 0.00 0.00 +0.147 A ATOM 29 C LIG 1 0.712 3.919 -2.091 0.00 0.00 +0.099 A ATOM 30 CL LIG 1 -0.614 4.830 -2.699 0.00 0.00 -0.078 Cl ATOM 31 C LIG 1 1.958 4.483 -1.989 0.00 0.00 +0.137 A ATOM 32 N LIG 1 3.034 3.833 -1.504 0.00 0.00 -0.221 NA BRANCH 26 36 ATOM 33 C LIG 1 6.157 1.956 2.030 0.00 0.00 +0.009 C ATOM 34 C LIG 1 6.195 1.889 0.502 0.00 0.00 +0.005 C ATOM 35 C LIG 1 5.062 2.709 -0.144 0.00 0.00 +0.111 C ATOM 36 N LIG 1 3.968 1.856 -0.622 0.00 0.00 -0.298 N ATOM 37 C LIG 1 3.658 0.676 0.185 0.00 0.00 +0.126 C ATOM 38 C LIG 1 4.870 -0.316 0.253 0.00 0.00 +0.074 C ATOM 39 C LIG 1 6.190 0.451 -0.024 0.00 0.00 +0.025 C BRANCH 38 40 ATOM 40 N LIG 1 4.872 -1.113 1.520 0.00 0.00 -0.304 NA ATOM 41 C LIG 1 3.598 -1.821 1.712 0.00 0.00 +0.104 C ATOM 42 C LIG 1 5.956 -2.103 1.556 0.00 0.00 +0.104 C ENDBRANCH 38 40 ENDBRANCH 26 36 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 5