REMARK Name = BDB028986 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.342 -4.116 0.849 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -4.573 -3.166 0.074 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -4.846 -1.804 0.260 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -5.699 -1.380 1.034 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -4.016 -0.944 -0.558 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -3.913 0.464 -0.727 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -2.932 0.673 -1.684 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -2.447 -0.549 -2.082 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -3.101 -1.537 -1.400 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -2.846 -2.857 -1.558 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.603 -3.610 -0.813 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -4.617 1.555 -0.076 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -5.172 2.593 -0.833 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.837 3.653 -0.199 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -5.955 3.683 1.190 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -5.396 2.648 1.944 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -5.524 2.659 3.666 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -4.730 1.591 1.319 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -6.374 4.741 -1.037 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -5.960 5.888 -0.961 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -7.342 4.371 -1.929 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -7.813 5.129 -2.408 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -7.836 3.495 -1.834 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -6.641 4.699 1.799 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -6.545 4.592 2.763 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 -1.418 -0.765 -3.083 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 -0.046 -0.919 -2.457 0.00 0.00 +0.237 C ATOM 28 N LIG 1 0.134 -2.121 -1.792 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.691 -2.720 -1.701 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 0.796 -0.032 -2.585 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 1.294 -2.582 -1.118 0.00 0.00 +0.054 A ATOM 32 C LIG 1 1.241 -3.811 -0.441 0.00 0.00 +0.066 A ATOM 33 CL LIG 1 -0.194 -4.776 -0.428 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 2.356 -4.298 0.239 0.00 0.00 +0.069 A ATOM 35 C LIG 1 3.537 -3.556 0.264 0.00 0.00 +0.144 A ATOM 36 O LIG 1 4.573 -4.144 0.934 0.00 0.00 -0.481 OA ATOM 37 C LIG 1 5.579 -3.226 1.314 0.00 0.00 +0.325 C ATOM 38 C LIG 1 5.942 -2.113 0.342 0.00 0.00 +0.258 C ATOM 39 N LIG 1 4.874 -1.625 -0.405 0.00 0.00 -0.264 N ATOM 40 O LIG 1 7.090 -1.668 0.291 0.00 0.00 -0.272 OA ATOM 41 C LIG 1 3.633 -2.331 -0.407 0.00 0.00 +0.080 A ATOM 42 C LIG 1 2.502 -1.867 -1.103 0.00 0.00 +0.052 A BRANCH 39 43 ATOM 43 C LIG 1 5.058 -0.377 -1.154 0.00 0.00 +0.129 C BRANCH 43 44 ATOM 44 C LIG 1 4.461 0.868 -0.447 0.00 0.00 +0.104 C BRANCH 44 45 ATOM 45 N LIG 1 5.037 1.179 0.876 0.00 0.00 -0.296 NA ATOM 46 C LIG 1 6.442 1.640 0.761 0.00 0.00 +0.112 C ATOM 47 C LIG 1 6.860 2.524 1.946 0.00 0.00 +0.175 C ATOM 48 O LIG 1 6.108 3.744 2.014 0.00 0.00 -0.377 OA ATOM 49 C LIG 1 4.776 3.611 1.500 0.00 0.00 +0.175 C ATOM 50 C LIG 1 4.227 2.180 1.606 0.00 0.00 +0.112 C ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 39 43 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 9