REMARK Name = BDB020621 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.606 1.786 -0.531 0.00 0.00 +0.043 A ATOM 2 C LIG 1 0.085 0.425 -0.731 0.00 0.00 -0.017 A ATOM 3 C LIG 1 1.103 -0.623 -1.112 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -1.256 0.211 -0.599 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -2.088 1.347 -0.389 0.00 0.00 -0.318 N ATOM 6 C LIG 1 -1.602 2.648 -0.275 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -2.660 3.515 -0.099 0.00 0.00 +0.037 A ATOM 8 C LIG 1 -3.840 2.746 -0.108 0.00 0.00 +0.018 A ATOM 9 C LIG 1 -3.466 1.431 -0.288 0.00 0.00 +0.101 A ATOM 10 C LIG 1 -0.198 2.845 -0.332 0.00 0.00 +0.039 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -5.320 3.208 0.045 0.00 0.00 +0.070 A ATOM 12 N LIG 1 -5.812 4.477 0.223 0.00 0.00 -0.267 N ATOM 13 C LIG 1 -5.078 5.716 0.310 0.00 0.00 +0.173 C ATOM 14 N LIG 1 -7.159 4.519 0.323 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 -7.526 3.243 0.200 0.00 0.00 +0.135 A ATOM 16 C LIG 1 -6.427 2.385 0.026 0.00 0.00 +0.049 A ENDBRANCH 8 11 BRANCH 1 19 ATOM 17 N LIG 1 2.598 1.597 0.752 0.00 0.00 -0.307 N ATOM 18 H LIG 1 2.008 1.058 1.377 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 2.066 2.069 -0.421 0.00 0.00 +0.245 C ATOM 20 O LIG 1 2.687 2.657 -1.296 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 4.021 1.508 0.980 0.00 0.00 +0.145 C BRANCH 21 28 ATOM 22 C LIG 1 5.559 -4.010 -0.041 0.00 0.00 +0.063 C ATOM 23 C LIG 1 5.219 -2.563 0.140 0.00 0.00 +0.016 A ATOM 24 N LIG 1 4.449 -2.232 1.226 0.00 0.00 -0.326 N ATOM 25 H LIG 1 4.122 -2.956 1.854 0.00 0.00 +0.169 HD ATOM 26 C LIG 1 4.035 -0.960 1.523 0.00 0.00 +0.254 A ATOM 27 O LIG 1 3.307 -0.734 2.488 0.00 0.00 -0.268 OA ATOM 28 C LIG 1 4.485 0.132 0.595 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.243 -0.203 -0.473 0.00 0.00 -0.039 A ATOM 30 C LIG 1 5.749 0.751 -1.520 0.00 0.00 +0.044 C ATOM 31 C LIG 1 5.616 -1.593 -0.697 0.00 0.00 +0.024 A ENDBRANCH 21 28 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 4 32 ATOM 32 C LIG 1 -1.931 -1.171 -0.646 0.00 0.00 +0.101 C ATOM 33 C LIG 1 -2.267 -1.478 -2.118 0.00 0.00 +0.031 C BRANCH 32 34 ATOM 34 N LIG 1 -1.147 -2.242 0.012 0.00 0.00 -0.290 NA ATOM 35 C LIG 1 -0.927 -2.023 1.450 0.00 0.00 +0.113 C ATOM 36 C LIG 1 0.088 -3.049 1.999 0.00 0.00 +0.175 C ATOM 37 O LIG 1 -0.072 -4.385 1.499 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 -1.367 -4.596 0.941 0.00 0.00 +0.175 C ATOM 39 C LIG 1 -1.671 -3.606 -0.204 0.00 0.00 +0.113 C ENDBRANCH 32 34 ENDBRANCH 4 32 TORSDOF 6