REMARK Name = BDB020912 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.031 -1.360 4.105 0.00 0.00 -0.002 A ATOM 2 C LIG 1 1.718 -2.383 3.290 0.00 0.00 +0.009 A ATOM 3 C LIG 1 2.567 -3.231 3.907 0.00 0.00 +0.098 A ATOM 4 N LIG 1 2.828 -3.167 5.264 0.00 0.00 -0.318 N ATOM 5 C LIG 1 3.797 -4.096 5.827 0.00 0.00 +0.152 C ATOM 6 C LIG 1 2.243 -2.211 6.087 0.00 0.00 +0.252 A ATOM 7 O LIG 1 2.461 -2.087 7.288 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 1.288 -1.290 5.426 0.00 0.00 +0.079 A ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -1.820 1.387 2.206 0.00 0.00 +0.227 C ATOM 10 N LIG 1 -2.133 0.045 2.671 0.00 0.00 -0.321 N ATOM 11 H LIG 1 -2.737 -0.426 2.003 0.00 0.00 +0.148 HD ATOM 12 C LIG 1 -1.170 -0.793 3.207 0.00 0.00 +0.078 C ATOM 13 C LIG 1 0.068 -0.396 3.561 0.00 0.00 -0.004 C ATOM 14 C LIG 1 0.396 1.006 3.332 0.00 0.00 +0.009 C ATOM 15 C LIG 1 -0.465 1.819 2.695 0.00 0.00 +0.024 C BRANCH 9 16 ATOM 16 O LIG 1 -1.853 1.344 0.786 0.00 0.00 -0.355 OA BRANCH 16 17 ATOM 17 C LIG 1 -2.084 2.617 0.191 0.00 0.00 +0.164 C BRANCH 17 18 ATOM 18 C LIG 1 -2.134 2.469 -1.329 0.00 0.00 +0.043 C BRANCH 18 19 ATOM 19 C LIG 1 -3.329 1.620 -1.787 0.00 0.00 +0.086 C BRANCH 19 21 ATOM 20 C LIG 1 -4.371 0.413 -3.591 0.00 0.00 +0.104 C ATOM 21 N LIG 1 -3.363 1.421 -3.250 0.00 0.00 -0.308 NA ATOM 22 C LIG 1 -3.646 2.659 -3.975 0.00 0.00 +0.104 C ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 9 16 ENDBRANCH 1 13 BRANCH 2 23 ATOM 23 C LIG 1 1.480 -2.494 1.881 0.00 0.00 +0.022 A ATOM 24 C LIG 1 1.659 -1.508 0.934 0.00 0.00 +0.123 A ATOM 25 N LIG 1 1.246 -2.014 -0.279 0.00 0.00 -0.238 N ATOM 26 N LIG 1 0.921 -3.338 -0.148 0.00 0.00 -0.174 NA ATOM 27 C LIG 1 1.032 -3.601 1.153 0.00 0.00 +0.143 A BRANCH 25 28 ATOM 28 C LIG 1 1.144 -1.397 -1.573 0.00 0.00 +0.083 A ATOM 29 C LIG 1 1.306 -0.014 -1.834 0.00 0.00 +0.081 A ATOM 30 C LIG 1 1.194 0.488 -3.168 0.00 0.00 -0.025 A ATOM 31 C LIG 1 0.887 -0.419 -4.204 0.00 0.00 +0.005 A ATOM 32 C LIG 1 0.716 -1.773 -3.958 0.00 0.00 +0.002 A ATOM 33 C LIG 1 0.840 -2.255 -2.657 0.00 0.00 +0.029 A BRANCH 30 34 ATOM 34 C LIG 1 1.330 1.966 -3.512 0.00 0.00 +0.020 C ATOM 35 C LIG 1 2.638 2.692 -3.300 0.00 0.00 +0.009 C ATOM 36 C LIG 1 2.168 2.410 -4.691 0.00 0.00 +0.009 C ENDBRANCH 30 34 BRANCH 29 37 ATOM 37 C LIG 1 1.558 0.965 -0.815 0.00 0.00 +0.102 C ATOM 38 N LIG 1 1.809 1.788 -0.031 0.00 0.00 -0.191 NA ENDBRANCH 29 37 ENDBRANCH 25 28 ENDBRANCH 2 23 TORSDOF 10