REMARK Name = BDB027400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.408 -0.508 -0.419 0.00 0.00 +0.071 A ATOM 2 N LIG 1 -2.018 -1.600 0.278 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 -0.692 -1.780 0.488 0.00 0.00 +0.134 A ATOM 4 C LIG 1 0.325 -0.928 0.046 0.00 0.00 +0.053 A ATOM 5 C LIG 1 -0.092 0.187 -0.698 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -1.469 0.387 -0.928 0.00 0.00 +0.035 A ENDROOT BRANCH 1 13 ATOM 7 C LIG 1 -7.064 -3.621 -0.813 0.00 0.00 +0.150 C ATOM 8 N LIG 1 -7.138 -2.184 -0.897 0.00 0.00 -0.333 N ATOM 9 C LIG 1 -6.080 -1.313 -0.819 0.00 0.00 +0.069 A ATOM 10 C LIG 1 -6.667 -0.059 -0.947 0.00 0.00 +0.089 A ATOM 11 C LIG 1 -5.855 1.081 -0.902 0.00 0.00 +0.030 A ATOM 12 C LIG 1 -4.469 0.921 -0.728 0.00 0.00 +0.012 A ATOM 13 C LIG 1 -3.868 -0.349 -0.605 0.00 0.00 +0.002 A ATOM 14 N LIG 1 -8.027 -0.164 -1.101 0.00 0.00 -0.236 NA ATOM 15 C LIG 1 -4.701 -1.490 -0.647 0.00 0.00 +0.038 A ATOM 16 C LIG 1 -8.279 -1.453 -1.069 0.00 0.00 +0.200 A ENDBRANCH 1 13 BRANCH 4 17 ATOM 17 N LIG 1 1.695 -1.173 0.257 0.00 0.00 -0.326 N ATOM 18 C LIG 1 2.076 -1.529 1.653 0.00 0.00 +0.133 C ATOM 19 C LIG 1 3.515 -2.128 1.759 0.00 0.00 +0.075 C ATOM 20 C LIG 1 3.546 -3.431 0.902 0.00 0.00 +0.031 C ATOM 21 C LIG 1 2.600 -3.415 -0.307 0.00 0.00 +0.021 C ATOM 22 C LIG 1 2.285 -2.014 -0.809 0.00 0.00 +0.105 C BRANCH 19 23 ATOM 23 C LIG 1 4.669 -1.185 1.353 0.00 0.00 +0.064 A ATOM 24 N LIG 1 5.920 -1.720 1.447 0.00 0.00 -0.238 NA ATOM 25 C LIG 1 6.972 -0.929 1.148 0.00 0.00 +0.130 A ATOM 26 CL LIG 1 8.499 -1.699 1.279 0.00 0.00 -0.062 Cl ATOM 27 C LIG 1 6.871 0.394 0.769 0.00 0.00 +0.040 A ATOM 28 C LIG 1 5.598 0.945 0.698 0.00 0.00 +0.005 A ATOM 29 C LIG 1 4.489 0.152 1.000 0.00 0.00 +0.025 A ENDBRANCH 19 23 BRANCH 19 30 ATOM 30 N LIG 1 3.759 -2.544 3.171 0.00 0.00 -0.319 NA ATOM 31 H LIG 1 3.849 -1.706 3.746 0.00 0.00 +0.119 HD ATOM 32 H LIG 1 4.700 -2.956 3.190 0.00 0.00 +0.119 HD ENDBRANCH 19 30 ENDBRANCH 4 17 BRANCH 5 33 ATOM 33 C LIG 1 0.885 1.198 -1.244 0.00 0.00 +0.161 C BRANCH 33 34 ATOM 34 N LIG 1 0.783 2.467 -0.546 0.00 0.00 -0.310 N ATOM 35 C LIG 1 0.355 3.650 -1.079 0.00 0.00 +0.166 A ATOM 36 C LIG 1 0.493 4.572 -0.053 0.00 0.00 +0.147 A ATOM 37 C LIG 1 0.121 5.895 -0.342 0.00 0.00 +0.147 A ATOM 38 N LIG 1 -0.359 6.178 -1.574 0.00 0.00 -0.219 NA ATOM 39 C LIG 1 -0.434 5.176 -2.477 0.00 0.00 +0.225 A ATOM 40 N LIG 1 0.976 3.966 1.090 0.00 0.00 -0.231 NA ATOM 41 N LIG 1 -0.102 3.877 -2.320 0.00 0.00 -0.216 NA ATOM 42 C LIG 1 1.126 2.700 0.760 0.00 0.00 +0.202 A BRANCH 37 43 ATOM 43 N LIG 1 0.202 6.928 0.584 0.00 0.00 -0.341 N ATOM 44 H LIG 1 0.215 6.602 1.546 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 -0.425 7.688 0.357 0.00 0.00 +0.144 HD ENDBRANCH 37 43 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 7