REMARK Name = BDB022776 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.646 3.423 -1.017 0.00 0.00 +0.150 A ATOM 2 C LIG 1 -1.013 2.125 -0.569 0.00 0.00 +0.095 A ATOM 3 C LIG 1 -0.357 1.278 -1.448 0.00 0.00 +0.123 A ATOM 4 N LIG 1 0.354 2.081 -2.298 0.00 0.00 -0.265 N ATOM 5 N LIG 1 0.181 3.392 -2.057 0.00 0.00 -0.155 NA ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -1.866 1.785 0.559 0.00 0.00 +0.249 C ATOM 7 N LIG 1 -2.200 0.451 0.663 0.00 0.00 -0.307 N ATOM 8 H LIG 1 -1.874 -0.202 -0.032 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -2.266 2.628 1.358 0.00 0.00 -0.270 OA BRANCH 7 10 ATOM 10 C LIG 1 -3.030 -0.052 1.738 0.00 0.00 +0.142 C BRANCH 10 11 ATOM 11 C LIG 1 -4.527 -0.045 1.458 0.00 0.00 -0.003 A ATOM 12 C LIG 1 -5.499 -0.383 2.442 0.00 0.00 +0.074 A ATOM 13 C LIG 1 -6.872 -0.299 2.119 0.00 0.00 +0.029 A ATOM 14 C LIG 1 -7.292 0.086 0.845 0.00 0.00 +0.022 A ATOM 15 C LIG 1 -6.350 0.394 -0.124 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -6.863 0.854 -1.700 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.990 0.330 0.174 0.00 0.00 +0.027 A BRANCH 12 18 ATOM 18 N LIG 1 -5.149 -0.826 3.753 0.00 0.00 -0.200 N ATOM 19 N LIG 1 -3.891 -1.149 4.126 0.00 0.00 -0.039 NA ATOM 20 N LIG 1 -3.961 -1.558 5.383 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 -5.246 -1.510 5.842 0.00 0.00 -0.116 NA ATOM 22 C LIG 1 -5.963 -1.058 4.840 0.00 0.00 +0.250 A ENDBRANCH 12 18 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 2 6 BRANCH 1 23 ATOM 23 N LIG 1 -1.073 4.568 -0.467 0.00 0.00 -0.341 N ATOM 24 H LIG 1 -0.537 5.403 -0.668 0.00 0.00 +0.144 HD ATOM 25 H LIG 1 -1.472 4.543 0.470 0.00 0.00 +0.144 HD ENDBRANCH 1 23 BRANCH 4 26 ATOM 26 C LIG 1 1.197 1.654 -3.409 0.00 0.00 +0.178 C BRANCH 26 27 ATOM 27 C LIG 1 2.361 0.812 -2.945 0.00 0.00 -0.026 A ATOM 28 C LIG 1 3.357 1.366 -2.128 0.00 0.00 +0.006 A ATOM 29 C LIG 1 4.432 0.589 -1.694 0.00 0.00 +0.006 A ATOM 30 C LIG 1 4.538 -0.757 -2.071 0.00 0.00 -0.028 A ATOM 31 C LIG 1 3.546 -1.310 -2.892 0.00 0.00 +0.006 A ATOM 32 C LIG 1 2.469 -0.532 -3.327 0.00 0.00 +0.006 A BRANCH 30 33 ATOM 33 C LIG 1 5.699 -1.596 -1.584 0.00 0.00 +0.160 C BRANCH 33 34 ATOM 34 N LIG 1 5.579 -1.955 -0.173 0.00 0.00 -0.311 N ATOM 35 C LIG 1 6.304 -1.220 0.766 0.00 0.00 +0.252 A ATOM 36 O LIG 1 7.064 -0.292 0.501 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 6.122 -1.621 2.189 0.00 0.00 +0.070 A ATOM 38 C LIG 1 5.299 -2.626 2.508 0.00 0.00 +0.007 A ATOM 39 C LIG 1 4.577 -3.332 1.482 0.00 0.00 +0.018 A ATOM 40 C LIG 1 4.730 -2.987 0.199 0.00 0.00 +0.089 A ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 9