REMARK Name = BDB041943 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.707 -0.419 1.575 0.00 0.00 +0.130 A ATOM 2 C LIG 1 -4.912 -1.050 1.165 0.00 0.00 +0.044 A ATOM 3 C LIG 1 -5.646 -1.822 2.085 0.00 0.00 +0.075 A ATOM 4 N LIG 1 -6.794 -2.432 1.761 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -7.263 -2.292 0.492 0.00 0.00 +0.137 A ATOM 6 C LIG 1 -6.638 -1.567 -0.519 0.00 0.00 +0.070 A ATOM 7 C LIG 1 -5.165 -1.959 3.378 0.00 0.00 +0.028 A ATOM 8 C LIG 1 -3.975 -1.356 3.783 0.00 0.00 +0.006 A ATOM 9 C LIG 1 -5.440 -0.942 -0.144 0.00 0.00 +0.041 A ATOM 10 C LIG 1 -3.244 -0.589 2.881 0.00 0.00 +0.046 A ENDROOT BRANCH 6 11 ATOM 11 N LIG 1 -7.158 -1.471 -1.868 0.00 0.00 -0.268 N ATOM 12 C LIG 1 -8.540 -1.646 -2.101 0.00 0.00 +0.334 A ATOM 13 O LIG 1 -9.409 -1.817 -1.248 0.00 0.00 -0.246 OA ATOM 14 N LIG 1 -8.942 -1.578 -3.415 0.00 0.00 -0.275 N ATOM 15 H LIG 1 -9.934 -1.659 -3.574 0.00 0.00 +0.173 HD ATOM 16 C LIG 1 -8.177 -1.222 -4.482 0.00 0.00 +0.254 A ATOM 17 O LIG 1 -8.628 -1.042 -5.606 0.00 0.00 -0.268 OA ATOM 18 C LIG 1 -6.749 -1.064 -4.201 0.00 0.00 +0.088 A ATOM 19 C LIG 1 -6.318 -1.194 -2.945 0.00 0.00 +0.101 A ENDBRANCH 6 11 BRANCH 1 20 ATOM 20 O LIG 1 -3.049 0.307 0.612 0.00 0.00 -0.491 OA BRANCH 20 21 ATOM 21 C LIG 1 -2.055 1.248 1.019 0.00 0.00 +0.231 C BRANCH 21 22 ATOM 22 C LIG 1 -0.667 0.628 0.920 0.00 0.00 +0.069 C BRANCH 22 23 ATOM 23 C LIG 1 0.418 1.630 1.294 0.00 0.00 +0.163 C BRANCH 23 24 ATOM 24 O LIG 1 1.698 1.001 1.303 0.00 0.00 -0.380 OA BRANCH 24 25 ATOM 25 C LIG 1 2.340 0.956 0.028 0.00 0.00 +0.161 C BRANCH 25 26 ATOM 26 C LIG 1 3.128 2.235 -0.248 0.00 0.00 +0.047 C BRANCH 26 27 ATOM 27 C LIG 1 4.180 2.535 0.820 0.00 0.00 +0.110 C BRANCH 27 29 ATOM 28 C LIG 1 6.255 1.482 -0.003 0.00 0.00 +0.401 C ATOM 29 N LIG 1 5.222 1.537 0.881 0.00 0.00 -0.281 N ATOM 30 H LIG 1 5.158 0.777 1.544 0.00 0.00 +0.152 HD ATOM 31 O LIG 1 6.442 2.276 -0.910 0.00 0.00 -0.226 OA BRANCH 28 32 ATOM 32 O LIG 1 7.016 0.403 0.289 0.00 0.00 -0.445 OA BRANCH 32 34 ATOM 33 C LIG 1 7.822 -0.220 -1.954 0.00 0.00 +0.055 C ATOM 34 C LIG 1 8.193 0.092 -0.500 0.00 0.00 +0.107 C ATOM 35 C LIG 1 9.240 1.207 -0.403 0.00 0.00 +0.055 C ATOM 36 C LIG 1 8.768 -1.179 0.143 0.00 0.00 +0.055 C ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 12