REMARK Name = BDB004942 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.355 -1.433 -1.931 0.00 0.00 +0.104 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.531 -0.164 -2.141 0.00 0.00 -0.025 A ATOM 3 C LIG 1 0.551 0.102 -1.278 0.00 0.00 +0.028 A ATOM 4 C LIG 1 1.312 1.265 -1.400 0.00 0.00 +0.034 A ATOM 5 C LIG 1 0.996 2.174 -2.416 0.00 0.00 +0.023 A ATOM 6 C LIG 1 -0.076 1.932 -3.277 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -0.839 0.774 -3.138 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 2.401 1.586 -0.562 0.00 0.00 -0.281 N ATOM 9 H LIG 1 2.867 2.460 -0.769 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 2.825 0.902 0.564 0.00 0.00 +0.248 C ATOM 11 O LIG 1 2.285 -0.063 1.091 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 4.053 1.456 1.203 0.00 0.00 +0.037 A ATOM 13 C LIG 1 4.161 1.413 2.596 0.00 0.00 +0.016 A ATOM 14 C LIG 1 5.300 1.922 3.224 0.00 0.00 +0.046 A ATOM 15 C LIG 1 6.345 2.467 2.474 0.00 0.00 +0.120 A ATOM 16 C LIG 1 6.246 2.494 1.081 0.00 0.00 +0.046 A ATOM 17 C LIG 1 5.106 1.986 0.445 0.00 0.00 +0.016 A BRANCH 15 18 ATOM 18 O LIG 1 7.397 2.929 3.214 0.00 0.00 -0.495 OA ATOM 19 C LIG 1 8.487 3.501 2.502 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 -2.638 -1.089 -1.299 0.00 0.00 -0.322 N ATOM 21 H LIG 1 -2.988 -0.209 -1.666 0.00 0.00 +0.148 HD BRANCH 20 22 ATOM 22 C LIG 1 -2.653 -1.012 0.112 0.00 0.00 +0.130 A ATOM 23 C LIG 1 -3.832 -0.612 0.774 0.00 0.00 +0.041 A ATOM 24 C LIG 1 -3.764 -0.510 2.179 0.00 0.00 +0.088 A ATOM 25 C LIG 1 -4.926 -0.089 2.858 0.00 0.00 +0.063 A ATOM 26 C LIG 1 -6.116 0.208 2.163 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -6.177 0.085 0.785 0.00 0.00 +0.002 A ATOM 28 N LIG 1 -2.618 -0.805 2.832 0.00 0.00 -0.235 NA ATOM 29 C LIG 1 -1.571 -1.215 2.106 0.00 0.00 +0.223 A ATOM 30 C LIG 1 -5.044 -0.324 0.097 0.00 0.00 +0.013 A ATOM 31 N LIG 1 -1.546 -1.354 0.784 0.00 0.00 -0.220 NA BRANCH 25 32 ATOM 32 C LIG 1 -4.992 0.082 4.344 0.00 0.00 +0.244 C ATOM 33 O LIG 1 -5.986 0.545 4.893 0.00 0.00 -0.270 OA ATOM 34 N LIG 1 -3.911 -0.285 5.090 0.00 0.00 -0.325 N ATOM 35 H LIG 1 -3.049 -0.577 4.637 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 -3.918 -0.105 6.082 0.00 0.00 +0.145 HD ENDBRANCH 25 32 ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 1 37 ATOM 37 C LIG 1 -1.636 -2.164 -3.258 0.00 0.00 +0.055 C BRANCH 37 38 ATOM 38 C LIG 1 -2.244 -3.547 -3.025 0.00 0.00 +0.161 C BRANCH 38 40 ATOM 39 C LIG 1 -1.340 -4.927 -4.737 0.00 0.00 +0.193 C ATOM 40 O LIG 1 -2.475 -4.210 -4.271 0.00 0.00 -0.383 OA ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 10