REMARK Name = BDB038031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.363 3.152 0.246 0.00 0.00 -0.312 N ATOM 2 C LIG 1 1.484 2.326 -0.977 0.00 0.00 +0.122 C ATOM 3 C LIG 1 1.435 0.815 -0.662 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.175 0.365 -0.010 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 -0.346 1.443 0.871 0.00 0.00 +0.103 C ATOM 6 C LIG 1 0.729 2.435 1.381 0.00 0.00 +0.122 C ENDROOT BRANCH 1 13 ATOM 7 C LIG 1 4.922 3.547 0.851 0.00 0.00 +0.144 A ATOM 8 C LIG 1 4.982 4.799 1.486 0.00 0.00 +0.082 A ATOM 9 CL LIG 1 6.484 5.480 2.010 0.00 0.00 -0.080 Cl ATOM 10 C LIG 1 3.814 5.514 1.722 0.00 0.00 +0.047 A ATOM 11 C LIG 1 2.601 4.974 1.311 0.00 0.00 +0.082 A ATOM 12 CL LIG 1 1.172 5.909 1.580 0.00 0.00 -0.080 Cl ATOM 13 C LIG 1 2.584 3.724 0.668 0.00 0.00 +0.142 A ATOM 14 N LIG 1 3.735 3.035 0.446 0.00 0.00 -0.214 NA BRANCH 7 15 ATOM 15 N LIG 1 6.139 2.863 0.593 0.00 0.00 -0.298 N ATOM 16 H LIG 1 6.821 3.095 1.310 0.00 0.00 +0.154 HD BRANCH 15 25 ATOM 17 C LIG 1 9.786 -1.795 -0.960 0.00 0.00 +0.186 A ATOM 18 C LIG 1 8.776 -2.582 -1.766 0.00 0.00 +0.293 A ATOM 19 O LIG 1 9.120 -3.645 -2.286 0.00 0.00 -0.264 OA ATOM 20 N LIG 1 7.495 -2.050 -1.907 0.00 0.00 -0.308 N ATOM 21 C LIG 1 6.522 -2.800 -2.687 0.00 0.00 +0.152 C ATOM 22 C LIG 1 7.118 -0.816 -1.305 0.00 0.00 +0.052 A ATOM 23 C LIG 1 8.057 -0.114 -0.544 0.00 0.00 +0.004 A ATOM 24 C LIG 1 7.701 1.093 0.082 0.00 0.00 +0.033 A ATOM 25 C LIG 1 6.408 1.628 -0.026 0.00 0.00 +0.033 A ATOM 26 C LIG 1 5.500 0.944 -0.833 0.00 0.00 +0.025 A ATOM 27 C LIG 1 5.839 -0.268 -1.451 0.00 0.00 +0.028 A ATOM 28 C LIG 1 9.414 -0.633 -0.399 0.00 0.00 +0.061 A BRANCH 17 29 ATOM 29 O LIG 1 11.043 -2.364 -0.876 0.00 0.00 -0.477 OA BRANCH 29 30 ATOM 30 C LIG 1 12.151 -1.566 -0.513 0.00 0.00 +0.324 C BRANCH 30 34 ATOM 31 C LIG 1 14.013 -0.468 2.618 0.00 0.00 +0.128 C ATOM 32 N LIG 1 13.637 -0.805 1.268 0.00 0.00 -0.316 N ATOM 33 H LIG 1 14.236 -0.502 0.510 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 12.395 -1.346 0.987 0.00 0.00 +0.250 C ATOM 35 O LIG 1 11.568 -1.596 1.859 0.00 0.00 -0.272 OA ENDBRANCH 30 34 ENDBRANCH 29 30 ENDBRANCH 17 29 ENDBRANCH 15 25 ENDBRANCH 7 15 ENDBRANCH 1 13 BRANCH 4 36 ATOM 36 C LIG 1 -0.816 -0.077 -1.008 0.00 0.00 +0.088 C BRANCH 36 37 ATOM 37 C LIG 1 -1.874 -1.082 -0.482 0.00 0.00 +0.006 C ATOM 38 C LIG 1 -2.844 -0.473 0.544 0.00 0.00 +0.024 C ATOM 39 C LIG 1 -4.231 -1.113 0.503 0.00 0.00 +0.105 C ATOM 40 N LIG 1 -4.827 -0.926 -0.826 0.00 0.00 -0.330 N ATOM 41 C LIG 1 -3.930 -0.937 -1.986 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -2.650 -1.706 -1.662 0.00 0.00 +0.024 C BRANCH 40 43 ATOM 43 C LIG 1 -6.193 -0.733 -0.980 0.00 0.00 +0.030 A ATOM 44 C LIG 1 -7.110 -1.173 -0.008 0.00 0.00 +0.037 A ATOM 45 C LIG 1 -8.460 -0.944 -0.206 0.00 0.00 +0.051 A ATOM 46 C LIG 1 -9.608 -1.286 0.631 0.00 0.00 +0.255 C ATOM 47 N LIG 1 -10.723 -0.859 -0.040 0.00 0.00 -0.222 N ATOM 48 C LIG 1 -10.391 -0.219 -1.203 0.00 0.00 +0.254 C ATOM 49 O LIG 1 -11.121 0.316 -2.015 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 -9.527 -1.829 1.716 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 -8.938 -0.297 -1.324 0.00 0.00 +0.050 A ATOM 52 C LIG 1 -8.092 0.152 -2.311 0.00 0.00 +0.015 A ATOM 53 C LIG 1 -6.720 -0.077 -2.128 0.00 0.00 +0.024 A BRANCH 47 54 ATOM 54 C LIG 1 -12.076 -0.881 0.490 0.00 0.00 +0.171 C ATOM 55 C LIG 1 -12.225 0.201 1.564 0.00 0.00 +0.240 C ATOM 56 O LIG 1 -11.498 1.190 1.649 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -13.291 0.043 2.421 0.00 0.00 -0.255 N ATOM 58 H LIG 1 -13.415 0.772 3.111 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 -14.152 -1.024 2.510 0.00 0.00 +0.219 C ATOM 60 O LIG 1 -15.069 -1.032 3.325 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -13.955 -2.142 1.511 0.00 0.00 +0.098 C ATOM 62 C LIG 1 -12.508 -2.233 1.051 0.00 0.00 +0.041 C ENDBRANCH 47 54 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 10