REMARK Name = BDB042400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.911 1.278 1.433 0.00 0.00 -0.016 A ATOM 2 C LIG 1 -1.005 -0.074 1.064 0.00 0.00 +0.033 A ATOM 3 C LIG 1 -2.140 -0.572 0.410 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -3.227 0.285 0.114 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -3.131 1.634 0.466 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -1.990 2.120 1.115 0.00 0.00 +0.010 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -4.339 -0.259 -0.577 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -5.675 0.103 -0.040 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -6.467 1.017 -1.002 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -6.683 0.423 -2.340 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -7.011 1.457 -3.316 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.522 -0.391 -2.766 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.197 -0.061 -2.043 0.00 0.00 +0.120 C ENDBRANCH 4 7 BRANCH 1 16 ATOM 14 C LIG 1 2.712 1.982 2.386 0.00 0.00 +0.034 A ATOM 15 C LIG 1 1.579 1.492 1.716 0.00 0.00 +0.031 A ATOM 16 C LIG 1 0.274 1.797 2.145 0.00 0.00 -0.016 A ATOM 17 C LIG 1 0.134 2.613 3.279 0.00 0.00 +0.008 A ATOM 18 C LIG 1 1.252 3.108 3.951 0.00 0.00 +0.002 A ATOM 19 C LIG 1 2.536 2.795 3.504 0.00 0.00 +0.023 A BRANCH 14 21 ATOM 20 C LIG 1 5.221 1.944 2.351 0.00 0.00 +0.220 C ATOM 21 N LIG 1 3.970 1.605 1.878 0.00 0.00 -0.285 N ATOM 22 H LIG 1 3.959 0.980 1.070 0.00 0.00 +0.155 HD ATOM 23 O LIG 1 5.458 2.665 3.318 0.00 0.00 -0.275 OA BRANCH 20 28 ATOM 24 C LIG 1 4.132 -1.306 -0.865 0.00 0.00 +0.104 C ATOM 25 N LIG 1 4.828 -0.346 -0.008 0.00 0.00 -0.305 NA ATOM 26 C LIG 1 5.844 0.397 -0.759 0.00 0.00 +0.085 C ATOM 27 C LIG 1 6.321 1.595 0.068 0.00 0.00 +0.028 C ATOM 28 C LIG 1 6.384 1.307 1.578 0.00 0.00 +0.078 C ATOM 29 C LIG 1 6.491 -0.192 1.869 0.00 0.00 +0.028 C ATOM 30 C LIG 1 5.436 -1.040 1.144 0.00 0.00 +0.085 C ENDBRANCH 20 28 ENDBRANCH 14 21 ENDBRANCH 1 16 BRANCH 3 31 ATOM 31 N LIG 1 -2.274 -1.951 0.088 0.00 0.00 -0.296 N ATOM 32 H LIG 1 -3.195 -2.055 -0.352 0.00 0.00 +0.154 HD BRANCH 31 33 ATOM 33 C LIG 1 -1.340 -2.731 -0.649 0.00 0.00 +0.148 A ATOM 34 C LIG 1 -1.677 -4.070 -0.879 0.00 0.00 +0.102 A ATOM 35 C LIG 1 -0.781 -4.734 -1.705 0.00 0.00 +0.155 A ATOM 36 CL LIG 1 -1.056 -6.367 -2.188 0.00 0.00 -0.060 Cl ATOM 37 N LIG 1 0.367 -4.229 -2.187 0.00 0.00 -0.222 NA ATOM 38 C LIG 1 0.602 -2.963 -1.842 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -0.188 -2.186 -1.091 0.00 0.00 -0.219 NA BRANCH 34 40 ATOM 40 N LIG 1 -2.937 -4.592 -0.494 0.00 0.00 -0.353 N ATOM 41 H LIG 1 -2.942 -5.610 -0.451 0.00 0.00 +0.143 HD ATOM 42 H LIG 1 -3.264 -4.166 0.374 0.00 0.00 +0.143 HD ENDBRANCH 34 40 ENDBRANCH 31 33 ENDBRANCH 3 31 TORSDOF 7