REMARK Name = BDB038256 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.755 -2.743 1.202 0.00 0.00 -0.299 N ATOM 2 C LIG 1 1.921 -1.322 0.948 0.00 0.00 +0.115 C ATOM 3 C LIG 1 0.481 -0.842 0.655 0.00 0.00 -0.010 C ATOM 4 C LIG 1 0.096 -1.159 -0.807 0.00 0.00 +0.024 C ATOM 5 C LIG 1 -1.221 -0.495 -1.223 0.00 0.00 +0.085 C ATOM 6 N LIG 1 -1.337 0.926 -0.865 0.00 0.00 -0.302 NA ATOM 7 C LIG 1 -0.107 1.471 -0.286 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.304 0.662 0.947 0.00 0.00 +0.024 C ATOM 9 C LIG 1 -0.310 -1.715 1.654 0.00 0.00 +0.027 C ATOM 10 C LIG 1 0.412 -3.068 1.651 0.00 0.00 +0.108 C ENDROOT BRANCH 1 16 ATOM 11 C LIG 1 5.120 -3.698 1.914 0.00 0.00 +0.147 A ATOM 12 C LIG 1 4.958 -4.988 2.400 0.00 0.00 +0.099 A ATOM 13 CL LIG 1 6.267 -5.970 2.929 0.00 0.00 -0.078 Cl ATOM 14 C LIG 1 3.668 -5.454 2.462 0.00 0.00 +0.137 A ATOM 15 N LIG 1 2.596 -4.731 2.086 0.00 0.00 -0.221 NA ATOM 16 C LIG 1 2.822 -3.494 1.619 0.00 0.00 +0.220 A ATOM 17 N LIG 1 4.055 -2.969 1.520 0.00 0.00 -0.198 NA BRANCH 11 18 ATOM 18 N LIG 1 6.433 -3.166 1.801 0.00 0.00 -0.298 N ATOM 19 H LIG 1 6.997 -3.466 2.591 0.00 0.00 +0.154 HD BRANCH 18 27 ATOM 20 C LIG 1 10.451 1.365 0.995 0.00 0.00 +0.186 A ATOM 21 C LIG 1 9.733 2.083 -0.122 0.00 0.00 +0.294 A ATOM 22 O LIG 1 10.324 3.003 -0.690 0.00 0.00 -0.264 OA ATOM 23 N LIG 1 8.435 1.675 -0.455 0.00 0.00 -0.303 N ATOM 24 C LIG 1 7.887 0.461 0.085 0.00 0.00 +0.053 A ATOM 25 C LIG 1 8.603 -0.229 1.072 0.00 0.00 +0.004 A ATOM 26 C LIG 1 8.100 -1.419 1.632 0.00 0.00 +0.033 A ATOM 27 C LIG 1 6.868 -1.952 1.236 0.00 0.00 +0.033 A ATOM 28 C LIG 1 6.183 -1.288 0.222 0.00 0.00 +0.025 A ATOM 29 C LIG 1 6.678 -0.101 -0.342 0.00 0.00 +0.028 A ATOM 30 C LIG 1 9.890 0.275 1.539 0.00 0.00 +0.061 A BRANCH 23 31 ATOM 31 C LIG 1 7.692 2.453 -1.472 0.00 0.00 +0.085 C ATOM 32 C LIG 1 8.227 2.199 -2.882 0.00 0.00 +0.030 C ATOM 33 C LIG 1 7.625 3.957 -1.163 0.00 0.00 +0.030 C ENDBRANCH 23 31 BRANCH 20 34 ATOM 34 O LIG 1 11.672 1.910 1.353 0.00 0.00 -0.477 OA BRANCH 34 35 ATOM 35 C LIG 1 12.487 1.238 2.302 0.00 0.00 +0.324 C BRANCH 35 39 ATOM 36 C LIG 1 14.193 -0.980 -0.264 0.00 0.00 +0.128 C ATOM 37 N LIG 1 13.641 0.132 0.465 0.00 0.00 -0.316 N ATOM 38 H LIG 1 13.303 0.934 -0.060 0.00 0.00 +0.148 HD ATOM 39 C LIG 1 13.150 -0.021 1.745 0.00 0.00 +0.250 C ATOM 40 O LIG 1 13.248 -1.055 2.400 0.00 0.00 -0.272 OA ENDBRANCH 35 39 ENDBRANCH 34 35 ENDBRANCH 20 34 ENDBRANCH 18 27 ENDBRANCH 11 18 ENDBRANCH 1 16 BRANCH 6 41 ATOM 41 C LIG 1 -1.839 1.765 -1.962 0.00 0.00 +0.088 C BRANCH 41 42 ATOM 42 C LIG 1 -3.370 1.759 -2.171 0.00 0.00 +0.006 C ATOM 43 C LIG 1 -3.938 0.451 -2.734 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -5.442 0.579 -2.990 0.00 0.00 +0.105 C ATOM 45 N LIG 1 -6.129 0.961 -1.746 0.00 0.00 -0.330 N ATOM 46 C LIG 1 -5.639 2.218 -1.147 0.00 0.00 +0.105 C ATOM 47 C LIG 1 -4.133 2.133 -0.891 0.00 0.00 +0.024 C BRANCH 45 48 ATOM 48 C LIG 1 -7.526 0.811 -1.690 0.00 0.00 +0.030 A ATOM 49 C LIG 1 -8.159 0.774 -0.432 0.00 0.00 +0.037 A ATOM 50 C LIG 1 -9.530 0.614 -0.382 0.00 0.00 +0.051 A ATOM 51 C LIG 1 -10.435 0.538 0.763 0.00 0.00 +0.255 C ATOM 52 N LIG 1 -11.700 0.401 0.255 0.00 0.00 -0.222 N ATOM 53 C LIG 1 -11.684 0.317 -1.110 0.00 0.00 +0.254 C ATOM 54 O LIG 1 -12.607 0.131 -1.880 0.00 0.00 -0.270 OA ATOM 55 O LIG 1 -10.085 0.605 1.926 0.00 0.00 -0.270 OA ATOM 56 C LIG 1 -10.292 0.480 -1.523 0.00 0.00 +0.050 A ATOM 57 C LIG 1 -9.725 0.495 -2.777 0.00 0.00 +0.015 A ATOM 58 C LIG 1 -8.333 0.660 -2.849 0.00 0.00 +0.024 A BRANCH 52 59 ATOM 59 C LIG 1 -12.863 0.156 1.095 0.00 0.00 +0.171 C ATOM 60 C LIG 1 -13.165 -1.347 1.114 0.00 0.00 +0.240 C ATOM 61 O LIG 1 -12.333 -2.216 0.864 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 -14.440 -1.692 1.504 0.00 0.00 -0.255 N ATOM 63 H LIG 1 -14.640 -2.683 1.528 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 -15.511 -0.860 1.715 0.00 0.00 +0.219 C ATOM 65 O LIG 1 -16.619 -1.312 1.988 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 -15.237 0.625 1.655 0.00 0.00 +0.098 C ATOM 67 C LIG 1 -14.108 0.939 0.686 0.00 0.00 +0.041 C ENDBRANCH 52 59 ENDBRANCH 45 48 ENDBRANCH 41 42 ENDBRANCH 6 41 TORSDOF 11