REMARK Name = BDB038142 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.188 2.641 0.880 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -0.863 3.250 0.982 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.078 2.360 1.827 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.246 0.969 1.340 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 -0.929 0.539 0.542 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -2.270 1.182 0.971 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.344 3.415 -0.621 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -5.147 4.716 -1.059 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -6.346 5.628 -1.888 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -3.910 5.256 -0.810 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.920 4.593 -0.181 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -3.173 3.336 0.218 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -4.360 2.743 0.014 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.614 2.809 -0.815 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.995 3.076 -1.717 0.00 0.00 +0.154 HD BRANCH 14 20 ATOM 16 N LIG 1 -8.910 -2.032 1.078 0.00 0.00 -0.305 N ATOM 17 C LIG 1 -8.293 -0.827 0.627 0.00 0.00 +0.052 A ATOM 18 C LIG 1 -8.785 -0.202 -0.524 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -8.210 0.996 -0.986 0.00 0.00 +0.033 A ATOM 20 C LIG 1 -7.118 1.586 -0.334 0.00 0.00 +0.033 A ATOM 21 C LIG 1 -6.647 0.962 0.821 0.00 0.00 +0.025 A ATOM 22 C LIG 1 -9.899 -0.793 -1.262 0.00 0.00 +0.061 A ATOM 23 C LIG 1 -10.463 -1.948 -0.873 0.00 0.00 +0.186 A ATOM 24 C LIG 1 -7.215 -0.230 1.292 0.00 0.00 +0.028 A ATOM 25 C LIG 1 -9.952 -2.635 0.371 0.00 0.00 +0.294 A ATOM 26 O LIG 1 -10.475 -3.694 0.723 0.00 0.00 -0.264 OA BRANCH 16 28 ATOM 27 C LIG 1 -7.290 -3.676 1.978 0.00 0.00 +0.027 C ATOM 28 C LIG 1 -8.435 -2.718 2.279 0.00 0.00 +0.122 C ENDBRANCH 16 28 BRANCH 23 29 ATOM 29 O LIG 1 -11.507 -2.595 -1.511 0.00 0.00 -0.477 OA BRANCH 29 30 ATOM 30 C LIG 1 -12.056 -2.041 -2.696 0.00 0.00 +0.324 C BRANCH 30 31 ATOM 31 C LIG 1 -12.989 -0.850 -2.467 0.00 0.00 +0.250 C ATOM 32 N LIG 1 -13.663 -0.887 -1.266 0.00 0.00 -0.316 N ATOM 33 H LIG 1 -13.526 -1.696 -0.668 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 -14.652 0.097 -0.911 0.00 0.00 +0.128 C ATOM 35 O LIG 1 -13.135 0.035 -3.306 0.00 0.00 -0.272 OA ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 14 20 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 36 ATOM 36 C LIG 1 1.509 0.763 0.609 0.00 0.00 +0.072 C ATOM 37 C LIG 1 1.733 -0.642 0.023 0.00 0.00 +0.103 C ATOM 38 N LIG 1 3.189 -0.754 -0.178 0.00 0.00 -0.298 NA ATOM 39 C LIG 1 3.614 -0.147 -1.435 0.00 0.00 +0.105 C ATOM 40 C LIG 1 3.765 -0.125 1.036 0.00 0.00 +0.095 C ATOM 41 C LIG 1 2.758 0.949 1.485 0.00 0.00 +0.042 C BRANCH 40 42 ATOM 42 C LIG 1 5.204 0.430 0.982 0.00 0.00 +0.248 C BRANCH 42 43 ATOM 43 O LIG 1 6.118 -0.633 0.703 0.00 0.00 -0.490 OA BRANCH 43 44 ATOM 44 C LIG 1 7.439 -0.307 0.557 0.00 0.00 +0.121 A ATOM 45 C LIG 1 8.254 -1.376 0.163 0.00 0.00 +0.059 A ATOM 46 C LIG 1 9.601 -1.127 -0.006 0.00 0.00 +0.053 A ATOM 47 C LIG 1 10.691 -2.017 -0.401 0.00 0.00 +0.255 C ATOM 48 N LIG 1 11.827 -1.253 -0.442 0.00 0.00 -0.222 N ATOM 49 C LIG 1 11.579 0.035 -0.051 0.00 0.00 +0.255 C ATOM 50 O LIG 1 12.356 0.959 0.091 0.00 0.00 -0.270 OA ATOM 51 O LIG 1 10.561 -3.201 -0.645 0.00 0.00 -0.270 OA ATOM 52 C LIG 1 10.143 0.125 0.206 0.00 0.00 +0.050 A ATOM 53 C LIG 1 9.370 1.196 0.604 0.00 0.00 +0.017 A ATOM 54 C LIG 1 7.998 0.969 0.780 0.00 0.00 +0.046 A BRANCH 48 55 ATOM 55 C LIG 1 13.150 -1.816 -0.663 0.00 0.00 +0.171 C ATOM 56 C LIG 1 13.859 -1.982 0.685 0.00 0.00 +0.240 C ATOM 57 O LIG 1 13.271 -2.085 1.760 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 15.232 -2.080 0.631 0.00 0.00 -0.255 N ATOM 59 H LIG 1 15.701 -2.199 1.519 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 16.047 -1.904 -0.460 0.00 0.00 +0.219 C ATOM 61 O LIG 1 17.268 -1.960 -0.354 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 15.360 -1.706 -1.793 0.00 0.00 +0.098 C ATOM 63 C LIG 1 14.018 -1.008 -1.624 0.00 0.00 +0.041 C ENDBRANCH 48 55 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 4 36 TORSDOF 12