REMARK Name = BDB006257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.751 -0.481 0.485 0.00 0.00 -0.229 N ATOM 2 C LIG 1 0.762 -0.434 -0.524 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.410 -0.766 0.127 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.863 -0.998 -0.059 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.256 -1.646 1.237 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.146 -1.746 2.126 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.087 -2.210 3.253 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.030 -1.198 1.387 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.272 -1.109 1.608 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.551 -2.113 1.486 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.500 -2.166 0.528 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -5.787 -2.630 0.757 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.726 -2.650 -0.355 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.208 -3.095 2.006 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.336 -3.527 2.225 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -5.172 -3.027 3.082 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -5.608 -3.542 4.667 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -3.942 -2.565 2.814 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 1 20 ATOM 19 C LIG 1 3.615 1.003 -0.190 0.00 0.00 +0.245 A ATOM 20 C LIG 1 3.101 -0.075 0.486 0.00 0.00 +0.145 A ATOM 21 C LIG 1 4.014 -0.748 1.264 0.00 0.00 +0.147 A ATOM 22 N LIG 1 5.330 -0.448 1.304 0.00 0.00 -0.220 NA ATOM 23 C LIG 1 5.763 0.587 0.568 0.00 0.00 +0.220 A ATOM 24 N LIG 1 4.925 1.330 -0.173 0.00 0.00 -0.178 NA BRANCH 23 25 ATOM 25 N LIG 1 7.125 0.889 0.558 0.00 0.00 -0.306 N ATOM 26 C LIG 1 7.871 0.338 1.678 0.00 0.00 +0.132 C ATOM 27 C LIG 1 7.436 2.257 0.175 0.00 0.00 +0.132 C ENDBRANCH 23 25 BRANCH 19 29 ATOM 28 C LIG 1 3.398 2.963 -1.472 0.00 0.00 +0.279 C ATOM 29 O LIG 1 2.751 1.874 -0.819 0.00 0.00 -0.478 OA ENDBRANCH 19 29 ENDBRANCH 1 20 BRANCH 4 30 ATOM 30 C LIG 1 -2.501 0.366 -0.268 0.00 0.00 -0.022 A ATOM 31 C LIG 1 -2.496 1.364 0.726 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -3.108 2.602 0.505 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -3.744 2.864 -0.710 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -3.768 1.882 -1.702 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -3.155 0.644 -1.482 0.00 0.00 +0.007 A BRANCH 33 36 ATOM 36 C LIG 1 -4.368 4.135 -0.939 0.00 0.00 +0.099 C ATOM 37 N LIG 1 -4.874 5.161 -1.132 0.00 0.00 -0.191 NA ENDBRANCH 33 36 ENDBRANCH 4 30 BRANCH 2 38 ATOM 38 C LIG 1 1.044 -0.221 -1.990 0.00 0.00 +0.032 C ATOM 39 C LIG 1 0.324 1.002 -2.554 0.00 0.00 +0.014 C ATOM 40 C LIG 1 0.672 -1.470 -2.798 0.00 0.00 +0.014 C ENDBRANCH 2 38 TORSDOF 7