REMARK Name = BDB011048 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.565 -0.471 0.050 0.00 0.00 +0.145 A ATOM 2 N LIG 1 -0.436 0.222 0.488 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.709 1.579 0.377 0.00 0.00 +0.114 A ATOM 4 C LIG 1 -1.926 1.625 -0.281 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -2.548 2.748 -0.667 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 -1.873 3.854 -0.350 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -0.696 3.927 0.309 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 -0.095 2.783 0.709 0.00 0.00 +0.102 A ATOM 9 N LIG 1 -2.432 0.383 -0.474 0.00 0.00 -0.210 NA ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -1.857 -1.999 0.101 0.00 0.00 +0.129 C ATOM 11 C LIG 1 -3.291 -2.171 0.747 0.00 0.00 +0.025 C ATOM 12 C LIG 1 -3.464 -3.355 1.707 0.00 0.00 +0.011 C ATOM 13 C LIG 1 -4.390 -2.203 -0.330 0.00 0.00 +0.006 C ATOM 14 C LIG 1 -4.216 -3.336 -1.338 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -2.759 -3.673 -1.647 0.00 0.00 +0.003 C ATOM 16 C LIG 1 -1.811 -2.507 -1.373 0.00 0.00 +0.043 C BRANCH 10 18 ATOM 17 C LIG 1 -0.440 -3.894 0.768 0.00 0.00 +0.195 C ATOM 18 O LIG 1 -0.860 -2.555 0.966 0.00 0.00 -0.369 OA ENDBRANCH 10 18 ENDBRANCH 1 10 BRANCH 6 19 ATOM 19 C LIG 1 -2.485 5.136 -0.758 0.00 0.00 +0.287 A ATOM 20 O LIG 1 -1.785 6.253 -0.427 0.00 0.00 -0.385 OA ATOM 21 C LIG 1 -2.547 7.271 -0.905 0.00 0.00 +0.436 A ATOM 22 O LIG 1 -2.287 8.458 -0.824 0.00 0.00 -0.221 OA ATOM 23 N LIG 1 -3.642 6.694 -1.485 0.00 0.00 -0.208 N ATOM 24 H LIG 1 -4.401 7.191 -1.933 0.00 0.00 +0.195 HD ATOM 25 N LIG 1 -3.603 5.340 -1.392 0.00 0.00 -0.127 NA ENDBRANCH 6 19 BRANCH 8 26 ATOM 26 C LIG 1 1.121 2.951 1.485 0.00 0.00 +0.022 A ATOM 27 C LIG 1 1.182 2.621 2.847 0.00 0.00 +0.033 A ATOM 28 C LIG 1 2.369 2.805 3.551 0.00 0.00 +0.060 A ATOM 29 CL LIG 1 2.469 2.386 5.212 0.00 0.00 -0.082 Cl ATOM 30 C LIG 1 3.465 3.323 2.880 0.00 0.00 +0.130 A ATOM 31 N LIG 1 3.446 3.668 1.571 0.00 0.00 -0.261 NA ATOM 32 C LIG 1 2.273 3.493 0.914 0.00 0.00 +0.120 A ENDBRANCH 8 26 BRANCH 2 33 ATOM 33 C LIG 1 0.830 -0.350 0.922 0.00 0.00 +0.127 C BRANCH 33 34 ATOM 34 C LIG 1 1.662 -1.007 -0.198 0.00 0.00 +0.009 C ATOM 35 C LIG 1 2.791 -1.847 0.433 0.00 0.00 +0.005 C ATOM 36 C LIG 1 3.926 -2.089 -0.554 0.00 0.00 +0.003 C ATOM 37 C LIG 1 4.614 -0.771 -0.948 0.00 0.00 -0.014 C ATOM 38 C LIG 1 5.288 -0.914 -2.313 0.00 0.00 +0.007 C ATOM 39 C LIG 1 3.648 0.426 -0.918 0.00 0.00 +0.003 C ATOM 40 C LIG 1 2.209 0.015 -1.220 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 6