REMARK Name = BDB038225 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.638 -1.940 -3.218 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -1.990 -1.675 -1.824 0.00 0.00 +0.110 C ATOM 3 C LIG 1 -0.733 -1.635 -0.960 0.00 0.00 +0.050 C ATOM 4 C LIG 1 0.279 -0.631 -1.510 0.00 0.00 +0.122 C ATOM 5 C LIG 1 0.610 -0.990 -2.959 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -0.644 -1.053 -3.824 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.993 -2.719 -4.278 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.842 -2.876 -5.647 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -6.127 -3.323 -6.698 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -3.581 -2.651 -6.139 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.528 -2.312 -5.369 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.731 -2.206 -4.047 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.943 -2.387 -3.495 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.279 -2.881 -3.699 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.729 -3.713 -4.069 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -6.621 0.525 1.376 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -7.760 -0.196 2.036 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -8.235 0.307 3.058 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.221 -1.381 1.451 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -7.742 -1.791 0.156 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -6.687 -1.080 -0.439 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -6.188 -1.447 -1.702 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -6.718 -2.527 -2.411 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -7.793 -3.208 -1.836 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -8.294 -2.851 -0.574 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -6.104 0.074 0.229 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -9.301 -2.127 2.135 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -10.646 -1.401 2.022 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -8.968 -2.466 3.597 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -6.102 1.627 2.042 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -6.341 2.855 1.365 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -9.986 3.309 2.365 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -8.570 3.034 2.387 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -8.268 2.235 2.949 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -7.790 3.359 1.299 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -8.190 4.045 0.360 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 O LIG 1 1.511 -0.665 -0.777 0.00 0.00 -0.372 OA BRANCH 37 38 ATOM 38 C LIG 1 1.465 -0.089 0.526 0.00 0.00 +0.134 C ATOM 39 C LIG 1 1.296 1.435 0.519 0.00 0.00 +0.116 C ATOM 40 N LIG 1 2.127 1.956 1.619 0.00 0.00 -0.297 NA ATOM 41 C LIG 1 1.408 1.909 2.894 0.00 0.00 +0.105 C ATOM 42 C LIG 1 3.327 1.085 1.574 0.00 0.00 +0.096 C ATOM 43 C LIG 1 2.809 -0.317 1.222 0.00 0.00 +0.055 C BRANCH 42 44 ATOM 44 C LIG 1 4.248 1.088 2.809 0.00 0.00 +0.248 C BRANCH 44 45 ATOM 45 O LIG 1 5.423 0.303 2.583 0.00 0.00 -0.490 OA BRANCH 45 46 ATOM 46 C LIG 1 6.513 0.886 2.000 0.00 0.00 +0.121 A ATOM 47 C LIG 1 7.618 0.034 1.898 0.00 0.00 +0.059 A ATOM 48 C LIG 1 8.762 0.533 1.309 0.00 0.00 +0.053 A ATOM 49 C LIG 1 10.058 -0.097 1.075 0.00 0.00 +0.255 C ATOM 50 N LIG 1 10.833 0.824 0.420 0.00 0.00 -0.222 N ATOM 51 C LIG 1 10.181 2.020 0.285 0.00 0.00 +0.255 C ATOM 52 O LIG 1 10.591 3.073 -0.163 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 10.345 -1.225 1.422 0.00 0.00 -0.270 OA ATOM 54 C LIG 1 8.836 1.825 0.827 0.00 0.00 +0.050 A ATOM 55 C LIG 1 7.766 2.690 0.915 0.00 0.00 +0.017 A ATOM 56 C LIG 1 6.590 2.208 1.512 0.00 0.00 +0.046 A BRANCH 50 57 ATOM 57 C LIG 1 12.251 0.611 0.174 0.00 0.00 +0.171 C ATOM 58 C LIG 1 13.067 1.240 1.307 0.00 0.00 +0.240 C ATOM 59 O LIG 1 12.607 1.531 2.410 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 14.406 1.420 1.040 0.00 0.00 -0.255 N ATOM 61 H LIG 1 14.954 1.816 1.792 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 15.044 1.304 -0.170 0.00 0.00 +0.219 C ATOM 63 O LIG 1 16.235 1.577 -0.285 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 14.222 0.768 -1.322 0.00 0.00 +0.098 C ATOM 65 C LIG 1 12.753 1.135 -1.170 0.00 0.00 +0.041 C ENDBRANCH 50 57 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 13