REMARK Name = BDB058713 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.207 -0.006 1.674 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.916 0.857 0.458 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -3.094 0.515 -0.931 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -2.664 1.602 -1.692 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -2.678 1.615 -3.094 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.158 0.477 -3.743 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.610 -0.623 -3.026 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -3.193 0.443 -5.465 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.272 2.575 -0.814 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -1.929 3.492 -1.070 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -3.586 -0.612 -1.625 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -2.448 2.175 0.488 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 -2.165 3.040 1.603 0.00 0.00 +0.354 C ATOM 14 O LIG 1 -2.338 2.834 2.793 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 -1.649 4.215 1.178 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -1.486 4.690 2.020 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 -4.841 -1.914 1.696 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -4.059 -2.423 1.286 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -4.678 -0.544 1.682 0.00 0.00 +0.239 C ATOM 20 O LIG 1 -5.634 0.233 1.662 0.00 0.00 -0.273 OA BRANCH 17 22 ATOM 21 C LIG 1 -5.864 -4.120 1.733 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -6.137 -2.607 1.628 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -6.840 -2.329 0.291 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -7.049 -2.207 2.800 0.00 0.00 +0.031 C ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 1 25 ATOM 25 N LIG 1 -2.056 -0.893 1.987 0.00 0.00 -0.284 N ATOM 26 C LIG 1 -1.787 -2.054 1.300 0.00 0.00 +0.329 C ATOM 27 O LIG 1 -2.534 -2.609 0.505 0.00 0.00 -0.279 OA BRANCH 25 28 ATOM 28 C LIG 1 -1.070 -0.428 2.961 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 C LIG 1 0.005 0.493 2.422 0.00 0.00 -0.030 A ATOM 30 C LIG 1 0.568 1.449 3.280 0.00 0.00 +0.009 A ATOM 31 C LIG 1 1.578 2.306 2.834 0.00 0.00 +0.046 A ATOM 32 C LIG 1 2.052 2.227 1.525 0.00 0.00 +0.121 A ATOM 33 C LIG 1 1.524 1.261 0.673 0.00 0.00 +0.046 A ATOM 34 C LIG 1 0.515 0.397 1.120 0.00 0.00 +0.009 A BRANCH 32 35 ATOM 35 O LIG 1 3.038 3.123 1.219 0.00 0.00 -0.487 OA BRANCH 35 36 ATOM 36 C LIG 1 3.401 3.290 -0.154 0.00 0.00 +0.264 C BRANCH 36 37 ATOM 37 C LIG 1 4.439 2.298 -0.631 0.00 0.00 -0.010 A ATOM 38 C LIG 1 5.410 1.782 0.236 0.00 0.00 +0.007 A ATOM 39 C LIG 1 6.377 0.885 -0.230 0.00 0.00 +0.009 A ATOM 40 C LIG 1 6.410 0.487 -1.575 0.00 0.00 -0.018 A ATOM 41 C LIG 1 5.444 1.022 -2.441 0.00 0.00 +0.009 A ATOM 42 C LIG 1 4.475 1.919 -1.979 0.00 0.00 +0.007 A BRANCH 40 43 ATOM 43 C LIG 1 7.428 -0.459 -2.063 0.00 0.00 -0.018 A ATOM 44 C LIG 1 7.061 -1.616 -2.771 0.00 0.00 +0.008 A ATOM 45 C LIG 1 8.025 -2.514 -3.236 0.00 0.00 +0.001 A ATOM 46 C LIG 1 9.376 -2.270 -3.000 0.00 0.00 +0.000 A ATOM 47 C LIG 1 9.762 -1.129 -2.302 0.00 0.00 +0.001 A ATOM 48 C LIG 1 8.796 -0.232 -1.837 0.00 0.00 +0.008 A ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 12