REMARK Name = BDB011934 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.792 -1.342 -1.343 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -0.297 -1.597 -1.448 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.138 -2.104 -2.491 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 0.550 -1.167 -0.426 0.00 0.00 -0.264 N ATOM 5 C LIG 1 0.079 -0.618 0.827 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.997 0.309 0.961 0.00 0.00 +0.052 A ATOM 7 C LIG 1 -1.352 0.689 2.285 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -0.680 0.244 3.423 0.00 0.00 +0.002 A ATOM 9 C LIG 1 0.370 -0.634 3.280 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -1.776 0.831 -0.075 0.00 0.00 -0.322 N ATOM 11 C LIG 1 0.728 -1.063 2.005 0.00 0.00 +0.025 A ATOM 12 C LIG 1 -1.910 0.178 -1.384 0.00 0.00 +0.137 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -2.742 -3.302 -0.130 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -2.460 -1.962 -0.208 0.00 0.00 -0.301 N ATOM 15 H LIG 1 -2.900 -1.361 0.485 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 -2.401 -4.109 -0.987 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -3.471 -3.684 1.182 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -4.006 -5.112 1.098 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -5.016 -2.706 2.804 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -4.546 -2.688 1.426 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -5.323 -2.887 0.794 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 22 ATOM 22 C LIG 1 1.979 -1.523 -0.585 0.00 0.00 +0.153 C BRANCH 22 23 ATOM 23 C LIG 1 2.975 -0.371 -0.438 0.00 0.00 +0.020 A ATOM 24 C LIG 1 3.044 0.677 -1.415 0.00 0.00 -0.010 A ATOM 25 C LIG 1 4.001 1.711 -1.249 0.00 0.00 -0.016 A ATOM 26 C LIG 1 4.122 2.740 -2.198 0.00 0.00 +0.023 A ATOM 27 C LIG 1 3.310 2.761 -3.327 0.00 0.00 +0.018 A ATOM 28 C LIG 1 2.365 1.767 -3.520 0.00 0.00 +0.016 A ATOM 29 BR LIG 1 3.506 4.139 -4.604 0.00 0.00 -0.050 Br ATOM 30 C LIG 1 4.853 1.702 -0.141 0.00 0.00 +0.012 A ATOM 31 C LIG 1 4.810 0.665 0.785 0.00 0.00 +0.046 A ATOM 32 C LIG 1 2.238 0.742 -2.577 0.00 0.00 +0.010 A ATOM 33 C LIG 1 3.900 -0.383 0.635 0.00 0.00 +0.125 A BRANCH 33 34 ATOM 34 O LIG 1 3.858 -1.468 1.473 0.00 0.00 -0.495 OA ATOM 35 C LIG 1 4.860 -1.577 2.478 0.00 0.00 +0.277 C ENDBRANCH 33 34 ENDBRANCH 22 23 ENDBRANCH 4 22 BRANCH 10 36 ATOM 36 C LIG 1 -2.192 2.246 -0.046 0.00 0.00 +0.140 C BRANCH 36 37 ATOM 37 C LIG 1 -1.280 3.147 -0.849 0.00 0.00 -0.030 A ATOM 38 C LIG 1 -1.731 3.737 -2.040 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -0.908 4.611 -2.752 0.00 0.00 +0.000 A ATOM 40 C LIG 1 0.368 4.907 -2.280 0.00 0.00 +0.000 A ATOM 41 C LIG 1 0.831 4.319 -1.104 0.00 0.00 +0.000 A ATOM 42 C LIG 1 0.015 3.438 -0.395 0.00 0.00 +0.005 A ENDBRANCH 36 37 ENDBRANCH 10 36 TORSDOF 8