REMARK Name = BDB042968 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.560 -1.940 1.737 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -2.700 -1.606 2.794 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -2.938 -2.120 4.024 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -3.982 -2.958 4.128 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -4.795 -3.339 3.125 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -4.584 -2.815 1.902 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.606 -0.749 2.651 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -0.698 -0.982 1.515 0.00 0.00 +0.116 C ATOM 9 C LIG 1 0.687 -0.574 2.039 0.00 0.00 +0.013 C ATOM 10 C LIG 1 1.707 -1.739 2.170 0.00 0.00 +0.094 C ATOM 11 N LIG 1 2.107 -1.460 0.761 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 1.695 -0.040 0.994 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.422 0.234 3.300 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -0.827 -0.451 3.855 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 3.570 -1.575 0.540 0.00 0.00 +0.060 C BRANCH 15 16 ATOM 16 C LIG 1 4.062 -3.066 0.540 0.00 0.00 +0.000 C ATOM 17 C LIG 1 4.181 -3.671 1.945 0.00 0.00 +0.009 C ATOM 18 C LIG 1 3.219 -3.997 -0.343 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 3.910 -0.882 -0.817 0.00 0.00 +0.034 C BRANCH 19 20 ATOM 20 C LIG 1 5.419 -0.653 -1.026 0.00 0.00 +0.085 C BRANCH 20 21 ATOM 21 N LIG 1 5.806 0.093 -2.236 0.00 0.00 -0.305 NA ATOM 22 C LIG 1 5.581 -0.691 -3.452 0.00 0.00 +0.104 C BRANCH 21 23 ATOM 23 C LIG 1 5.212 1.431 -2.373 0.00 0.00 +0.086 C BRANCH 23 24 ATOM 24 C LIG 1 5.453 2.353 -1.175 0.00 0.00 +0.043 C BRANCH 24 25 ATOM 25 C LIG 1 4.903 3.749 -1.443 0.00 0.00 +0.160 C BRANCH 25 26 ATOM 26 O LIG 1 5.080 4.540 -0.269 0.00 0.00 -0.383 OA ATOM 27 C LIG 1 4.585 5.860 -0.448 0.00 0.00 +0.193 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 28 ATOM 28 O LIG 1 -3.356 -1.353 0.491 0.00 0.00 -0.434 OA BRANCH 28 30 ATOM 29 C LIG 1 -5.375 -0.774 -0.696 0.00 0.00 +0.082 A ATOM 30 C LIG 1 -4.293 -1.633 -0.471 0.00 0.00 +0.143 A ATOM 31 C LIG 1 -4.112 -2.756 -1.283 0.00 0.00 +0.050 A ATOM 32 C LIG 1 -5.047 -3.043 -2.278 0.00 0.00 +0.042 A ATOM 33 C LIG 1 -6.140 -2.200 -2.465 0.00 0.00 +0.124 A ATOM 34 F LIG 1 -7.033 -2.485 -3.421 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -6.318 -1.065 -1.684 0.00 0.00 +0.055 A BRANCH 29 37 ATOM 36 N LIG 1 -5.019 1.645 -0.314 0.00 0.00 -0.295 N ATOM 37 C LIG 1 -5.568 0.432 0.121 0.00 0.00 +0.250 C ATOM 38 O LIG 1 -6.240 0.311 1.142 0.00 0.00 -0.270 OA BRANCH 36 39 ATOM 39 C LIG 1 -4.202 1.804 -1.539 0.00 0.00 +0.070 C ATOM 40 C LIG 1 -2.714 1.931 -1.204 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -4.669 2.967 -2.416 0.00 0.00 +0.028 C ENDBRANCH 36 39 BRANCH 36 43 ATOM 42 C LIG 1 -6.569 3.447 0.413 0.00 0.00 +0.024 C ATOM 43 C LIG 1 -5.203 2.795 0.577 0.00 0.00 +0.105 C ENDBRANCH 36 43 ENDBRANCH 29 37 ENDBRANCH 28 30 ENDBRANCH 1 28 TORSDOF 15