REMARK Name = BDB054188 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.615 -0.190 0.387 0.00 0.00 +0.162 C ATOM 2 C LIG 1 2.804 -0.015 -0.575 0.00 0.00 +0.020 C ATOM 3 C LIG 1 2.668 -0.791 -1.902 0.00 0.00 +0.007 C ATOM 4 C LIG 1 1.316 -0.731 -2.607 0.00 0.00 +0.023 C ATOM 5 C LIG 1 0.619 0.610 -2.473 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -0.485 0.765 -3.534 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -1.455 1.750 -2.891 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -1.432 1.335 -1.426 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -0.090 0.797 -1.209 0.00 0.00 -0.285 N ATOM 10 C LIG 1 0.345 0.634 0.086 0.00 0.00 +0.237 C ATOM 11 O LIG 1 -0.371 1.015 1.019 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 0.944 -2.112 1.813 0.00 0.00 +0.231 C ATOM 13 N LIG 1 1.227 -1.583 0.570 0.00 0.00 -0.302 N ATOM 14 H LIG 1 0.794 -2.080 -0.202 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 1.235 -1.561 2.870 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 0.202 -3.469 1.725 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 N LIG 1 0.791 -4.373 0.704 0.00 0.00 -0.309 NA ATOM 18 H LIG 1 0.274 -5.253 0.708 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 2.211 -4.655 0.857 0.00 0.00 +0.101 C ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 1.037 -4.629 3.907 0.00 0.00 +0.006 C ATOM 21 C LIG 1 -0.129 -4.089 3.094 0.00 0.00 +0.025 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 -2.483 0.243 -1.116 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -3.741 0.736 -0.856 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -3.904 1.734 -0.845 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -2.219 -0.960 -1.114 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -4.775 -0.109 -0.279 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 -5.667 -0.759 -1.331 0.00 0.00 -0.023 A ATOM 28 C LIG 1 -6.237 -2.016 -1.061 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -7.079 -2.635 -1.986 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -7.361 -2.010 -3.197 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -6.812 -0.761 -3.480 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.970 -0.138 -2.554 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 -5.509 0.685 0.799 0.00 0.00 -0.023 A ATOM 34 C LIG 1 -4.896 0.834 2.057 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -5.506 1.574 3.069 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.737 2.184 2.840 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -7.352 2.061 1.596 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.740 1.325 0.578 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 4.113 -0.448 0.141 0.00 0.00 +0.021 C BRANCH 39 40 ATOM 40 C LIG 1 5.399 0.084 -0.502 0.00 0.00 +0.081 C BRANCH 40 41 ATOM 41 N LIG 1 5.537 1.544 -0.439 0.00 0.00 -0.312 NA ATOM 42 H LIG 1 6.333 1.810 -1.023 0.00 0.00 +0.122 HD BRANCH 41 43 ATOM 43 C LIG 1 5.827 2.003 0.926 0.00 0.00 +0.117 C BRANCH 43 44 ATOM 44 C LIG 1 6.186 3.471 0.944 0.00 0.00 -0.015 A ATOM 45 C LIG 1 7.468 3.940 0.618 0.00 0.00 +0.045 A ATOM 46 CL LIG 1 8.739 2.864 0.147 0.00 0.00 -0.083 Cl ATOM 47 C LIG 1 7.761 5.307 0.661 0.00 0.00 +0.020 A ATOM 48 C LIG 1 6.774 6.224 1.021 0.00 0.00 +0.001 A ATOM 49 C LIG 1 5.492 5.778 1.326 0.00 0.00 +0.000 A ATOM 50 C LIG 1 5.197 4.413 1.282 0.00 0.00 +0.006 A ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 13