REMARK Name = BDB005125 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.535 -2.515 0.514 0.00 0.00 +0.104 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.413 -2.047 1.437 0.00 0.00 -0.025 A ATOM 3 C LIG 1 0.725 -1.371 0.967 0.00 0.00 +0.028 A ATOM 4 C LIG 1 1.740 -0.946 1.839 0.00 0.00 +0.034 A ATOM 5 C LIG 1 1.607 -1.198 3.203 0.00 0.00 +0.023 A ATOM 6 C LIG 1 0.482 -1.864 3.691 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -0.520 -2.284 2.817 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 2.839 -0.271 1.266 0.00 0.00 -0.281 N ATOM 9 H LIG 1 2.805 -0.161 0.262 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 3.984 0.163 1.907 0.00 0.00 +0.248 C ATOM 11 O LIG 1 4.290 -0.019 3.079 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 4.946 0.893 1.034 0.00 0.00 +0.037 A ATOM 13 C LIG 1 6.315 0.702 1.238 0.00 0.00 +0.016 A ATOM 14 C LIG 1 7.240 1.372 0.434 0.00 0.00 +0.046 A ATOM 15 C LIG 1 6.812 2.248 -0.567 0.00 0.00 +0.120 A ATOM 16 C LIG 1 5.444 2.455 -0.757 0.00 0.00 +0.046 A ATOM 17 C LIG 1 4.511 1.782 0.043 0.00 0.00 +0.016 A BRANCH 15 18 ATOM 18 O LIG 1 7.820 2.837 -1.278 0.00 0.00 -0.495 OA ATOM 19 C LIG 1 7.444 3.767 -2.285 0.00 0.00 +0.277 C ENDBRANCH 15 18 ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 N LIG 1 -2.690 -1.602 0.585 0.00 0.00 -0.322 N ATOM 21 H LIG 1 -2.982 -1.512 1.554 0.00 0.00 +0.148 HD BRANCH 20 22 ATOM 22 C LIG 1 -2.672 -0.317 0.019 0.00 0.00 +0.130 A ATOM 23 C LIG 1 -3.824 0.497 0.132 0.00 0.00 +0.041 A ATOM 24 C LIG 1 -3.753 1.784 -0.438 0.00 0.00 +0.088 A ATOM 25 C LIG 1 -4.888 2.615 -0.321 0.00 0.00 +0.063 A ATOM 26 C LIG 1 -6.057 2.173 0.329 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -6.124 0.900 0.870 0.00 0.00 +0.002 A ATOM 28 N LIG 1 -2.632 2.185 -1.076 0.00 0.00 -0.235 NA ATOM 29 C LIG 1 -1.615 1.321 -1.155 0.00 0.00 +0.223 A ATOM 30 C LIG 1 -5.017 0.069 0.769 0.00 0.00 +0.013 A ATOM 31 N LIG 1 -1.586 0.091 -0.649 0.00 0.00 -0.220 NA BRANCH 25 32 ATOM 32 C LIG 1 -4.947 4.006 -0.871 0.00 0.00 +0.244 C ATOM 33 O LIG 1 -5.966 4.685 -0.794 0.00 0.00 -0.270 OA ATOM 34 N LIG 1 -3.834 4.520 -1.466 0.00 0.00 -0.325 N ATOM 35 H LIG 1 -3.875 5.447 -1.864 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 -2.995 3.957 -1.574 0.00 0.00 +0.145 HD ENDBRANCH 25 32 ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 1 37 ATOM 37 C LIG 1 -1.127 -2.905 -0.920 0.00 0.00 +0.055 C BRANCH 37 38 ATOM 38 C LIG 1 -2.249 -3.606 -1.681 0.00 0.00 +0.161 C BRANCH 38 40 ATOM 39 C LIG 1 -3.584 -5.547 -1.724 0.00 0.00 +0.193 C ATOM 40 O LIG 1 -2.529 -4.862 -1.061 0.00 0.00 -0.383 OA ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 10