REMARK Name = BDB038002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.603 0.003 -3.488 0.00 0.00 -0.300 N ATOM 2 C LIG 1 1.909 0.810 -4.480 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.589 1.353 -3.906 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.605 1.583 -2.378 0.00 0.00 +0.006 C ATOM 5 C LIG 1 2.046 1.831 -1.920 0.00 0.00 +0.024 C ATOM 6 C LIG 1 2.951 0.634 -2.214 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.274 -2.399 -3.478 0.00 0.00 +0.147 A ATOM 8 C LIG 1 5.267 -2.858 -4.786 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 6.335 -4.071 -5.370 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 4.336 -2.287 -5.618 0.00 0.00 +0.137 A ATOM 11 N LIG 1 3.462 -1.339 -5.224 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.513 -0.940 -3.945 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.403 -1.450 -3.074 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.242 -2.908 -2.571 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.341 -3.911 -2.692 0.00 0.00 +0.154 HD BRANCH 14 21 ATOM 16 C LIG 1 8.501 -2.051 3.497 0.00 0.00 +0.152 C ATOM 17 N LIG 1 7.815 -1.143 2.586 0.00 0.00 -0.309 N ATOM 18 C LIG 1 7.413 -1.614 1.306 0.00 0.00 +0.052 A ATOM 19 C LIG 1 6.783 -0.729 0.436 0.00 0.00 +0.002 A ATOM 20 C LIG 1 6.390 -1.150 -0.845 0.00 0.00 +0.033 A ATOM 21 C LIG 1 6.581 -2.466 -1.277 0.00 0.00 +0.033 A ATOM 22 C LIG 1 7.234 -3.342 -0.403 0.00 0.00 +0.025 A ATOM 23 C LIG 1 6.533 0.645 0.857 0.00 0.00 +0.041 A ATOM 24 C LIG 1 6.892 1.133 2.062 0.00 0.00 +0.113 A ATOM 25 C LIG 1 7.636 -2.928 0.875 0.00 0.00 +0.028 A ATOM 26 C LIG 1 7.612 0.176 2.997 0.00 0.00 +0.275 A ATOM 27 O LIG 1 8.014 0.565 4.095 0.00 0.00 -0.265 OA BRANCH 24 28 ATOM 28 N LIG 1 6.617 2.478 2.434 0.00 0.00 -0.301 N ATOM 29 C LIG 1 5.978 3.449 1.667 0.00 0.00 +0.204 A ATOM 30 N LIG 1 5.865 4.612 2.265 0.00 0.00 -0.244 NA ATOM 31 C LIG 1 6.440 4.431 3.483 0.00 0.00 +0.130 A ATOM 32 C LIG 1 6.900 3.145 3.615 0.00 0.00 +0.112 A ENDBRANCH 24 28 ENDBRANCH 14 21 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 33 ATOM 33 C LIG 1 -0.070 0.387 -1.657 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 0.058 0.403 -0.190 0.00 0.00 -0.299 NA ATOM 35 C LIG 1 -0.430 -0.868 0.395 0.00 0.00 +0.103 C ATOM 36 C LIG 1 -1.966 -1.066 0.365 0.00 0.00 +0.120 C ATOM 37 N LIG 1 -2.670 0.089 0.977 0.00 0.00 -0.327 N ATOM 38 C LIG 1 -2.213 1.395 0.446 0.00 0.00 +0.120 C ATOM 39 C LIG 1 -0.671 1.510 0.465 0.00 0.00 +0.103 C BRANCH 37 40 ATOM 40 C LIG 1 -4.047 -0.086 1.204 0.00 0.00 +0.031 A ATOM 41 C LIG 1 -5.005 0.877 0.839 0.00 0.00 +0.037 A ATOM 42 C LIG 1 -6.335 0.645 1.142 0.00 0.00 +0.051 A ATOM 43 C LIG 1 -7.514 1.467 0.885 0.00 0.00 +0.255 C ATOM 44 N LIG 1 -8.583 0.804 1.427 0.00 0.00 -0.222 N ATOM 45 C LIG 1 -8.207 -0.404 1.950 0.00 0.00 +0.254 C ATOM 46 O LIG 1 -8.895 -1.272 2.450 0.00 0.00 -0.270 OA ATOM 47 O LIG 1 -7.494 2.535 0.303 0.00 0.00 -0.270 OA ATOM 48 C LIG 1 -6.758 -0.495 1.791 0.00 0.00 +0.050 A ATOM 49 C LIG 1 -5.868 -1.470 2.178 0.00 0.00 +0.015 A ATOM 50 C LIG 1 -4.514 -1.249 1.885 0.00 0.00 +0.024 A BRANCH 44 51 ATOM 51 C LIG 1 -9.954 1.253 1.250 0.00 0.00 +0.171 C ATOM 52 C LIG 1 -10.587 0.504 0.073 0.00 0.00 +0.240 C ATOM 53 O LIG 1 -9.944 -0.047 -0.818 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 -11.964 0.533 0.024 0.00 0.00 -0.255 N ATOM 55 H LIG 1 -12.387 0.069 -0.770 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 -12.831 1.008 0.976 0.00 0.00 +0.219 C ATOM 57 O LIG 1 -14.046 0.937 0.817 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 -12.214 1.676 2.185 0.00 0.00 +0.098 C ATOM 59 C LIG 1 -10.833 1.111 2.490 0.00 0.00 +0.041 C ENDBRANCH 44 51 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 8