REMARK Name = BDB038224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.316 2.498 -1.103 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -0.011 2.810 -1.635 0.00 0.00 +0.110 C ATOM 3 C LIG 1 -1.037 1.749 -1.243 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -0.748 1.210 0.152 0.00 0.00 +0.122 C ATOM 5 C LIG 1 0.625 0.537 0.198 0.00 0.00 +0.050 C ATOM 6 C LIG 1 1.619 1.101 -0.819 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.625 3.559 -2.051 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.376 4.786 -2.650 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.613 5.797 -3.285 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.062 5.179 -2.695 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.046 4.445 -2.201 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.348 3.262 -1.643 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.612 2.810 -1.564 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.964 3.084 -1.995 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.592 3.861 -1.809 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 10.398 -0.616 0.002 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.592 -1.889 0.082 0.00 0.00 +0.294 A ATOM 18 O LIG 1 10.187 -2.930 0.366 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.214 -1.822 -0.153 0.00 0.00 -0.303 N ATOM 20 C LIG 1 7.609 -0.614 -0.642 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.384 0.551 -0.727 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.817 1.763 -1.167 0.00 0.00 +0.033 A ATOM 23 C LIG 1 6.468 1.853 -1.531 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.725 0.676 -1.514 0.00 0.00 +0.025 A ATOM 25 C LIG 1 6.278 -0.534 -1.069 0.00 0.00 +0.028 A ATOM 26 C LIG 1 9.798 0.523 -0.371 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 7.407 -3.048 0.043 0.00 0.00 +0.085 C ATOM 28 C LIG 1 7.593 -3.685 1.428 0.00 0.00 +0.030 C ATOM 29 C LIG 1 7.642 -4.066 -1.075 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 11.730 -0.753 0.334 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 12.588 0.377 0.242 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 15.493 -1.898 1.176 0.00 0.00 +0.128 C ATOM 33 N LIG 1 14.240 -1.363 0.715 0.00 0.00 -0.316 N ATOM 34 H LIG 1 13.414 -1.958 0.716 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 14.017 -0.006 0.629 0.00 0.00 +0.250 C ATOM 36 O LIG 1 14.886 0.841 0.818 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 O LIG 1 -1.730 0.227 0.500 0.00 0.00 -0.372 OA BRANCH 37 38 ATOM 38 C LIG 1 -2.868 0.757 1.191 0.00 0.00 +0.136 C ATOM 39 C LIG 1 -2.593 0.813 2.710 0.00 0.00 +0.116 C ATOM 40 N LIG 1 -3.759 1.150 3.543 0.00 0.00 -0.299 NA ATOM 41 C LIG 1 -4.101 2.568 3.465 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -4.901 0.278 3.221 0.00 0.00 +0.128 C ATOM 43 C LIG 1 -5.276 0.231 1.725 0.00 0.00 +0.190 C ATOM 44 C LIG 1 -4.046 -0.171 0.906 0.00 0.00 +0.078 C BRANCH 43 45 ATOM 45 O LIG 1 -6.278 -0.769 1.494 0.00 0.00 -0.487 OA BRANCH 45 46 ATOM 46 C LIG 1 -7.576 -0.361 1.369 0.00 0.00 +0.122 A ATOM 47 C LIG 1 -8.389 -1.233 0.636 0.00 0.00 +0.059 A ATOM 48 C LIG 1 -9.716 -0.888 0.473 0.00 0.00 +0.053 A ATOM 49 C LIG 1 -10.794 -1.569 -0.239 0.00 0.00 +0.255 C ATOM 50 N LIG 1 -11.909 -0.790 -0.107 0.00 0.00 -0.222 N ATOM 51 C LIG 1 -11.658 0.314 0.664 0.00 0.00 +0.255 C ATOM 52 O LIG 1 -12.415 1.203 1.002 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 -10.669 -2.635 -0.808 0.00 0.00 -0.270 OA ATOM 54 C LIG 1 -10.243 0.263 1.024 0.00 0.00 +0.050 A ATOM 55 C LIG 1 -9.473 1.132 1.768 0.00 0.00 +0.017 A ATOM 56 C LIG 1 -8.121 0.808 1.941 0.00 0.00 +0.046 A BRANCH 50 57 ATOM 57 C LIG 1 -13.239 -1.138 -0.588 0.00 0.00 +0.171 C ATOM 58 C LIG 1 -13.769 -2.316 0.234 0.00 0.00 +0.240 C ATOM 59 O LIG 1 -13.612 -2.412 1.450 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 -14.461 -3.275 -0.457 0.00 0.00 -0.255 N ATOM 61 H LIG 1 -14.846 -4.015 0.116 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 -14.146 -3.692 -1.722 0.00 0.00 +0.219 C ATOM 63 O LIG 1 -14.504 -4.796 -2.124 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 -13.270 -2.783 -2.547 0.00 0.00 +0.098 C ATOM 65 C LIG 1 -13.352 -1.334 -2.100 0.00 0.00 +0.041 C ENDBRANCH 50 57 ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 12