REMARK Name = BDB037950 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.538 -3.182 2.176 0.00 0.00 -0.297 N ATOM 2 C LIG 1 3.196 -2.973 0.882 0.00 0.00 +0.127 C ATOM 3 C LIG 1 2.815 -1.613 0.279 0.00 0.00 +0.127 C ATOM 4 N LIG 1 1.363 -1.373 0.233 0.00 0.00 -0.298 N ATOM 5 C LIG 1 0.954 -0.208 -0.389 0.00 0.00 +0.219 C ATOM 6 O LIG 1 1.798 0.569 -0.855 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 0.540 -2.415 0.875 0.00 0.00 +0.127 C ATOM 8 C LIG 1 1.107 -2.831 2.250 0.00 0.00 +0.127 C ENDROOT BRANCH 1 14 ATOM 9 C LIG 1 5.173 -1.930 4.281 0.00 0.00 +0.147 A ATOM 10 C LIG 1 4.659 -2.149 5.550 0.00 0.00 +0.099 A ATOM 11 CL LIG 1 5.515 -1.782 6.994 0.00 0.00 -0.078 Cl ATOM 12 C LIG 1 3.396 -2.687 5.602 0.00 0.00 +0.137 A ATOM 13 N LIG 1 2.676 -3.010 4.510 0.00 0.00 -0.221 NA ATOM 14 C LIG 1 3.246 -2.804 3.311 0.00 0.00 +0.220 A ATOM 15 N LIG 1 4.469 -2.265 3.179 0.00 0.00 -0.198 NA BRANCH 9 16 ATOM 16 N LIG 1 6.445 -1.313 4.149 0.00 0.00 -0.298 N ATOM 17 H LIG 1 7.101 -1.718 4.810 0.00 0.00 +0.154 HD BRANCH 16 26 ATOM 18 C LIG 1 6.821 1.258 -1.439 0.00 0.00 +0.186 A ATOM 19 C LIG 1 8.332 1.300 -1.511 0.00 0.00 +0.293 A ATOM 20 O LIG 1 8.880 1.723 -2.534 0.00 0.00 -0.264 OA ATOM 21 N LIG 1 9.051 0.846 -0.407 0.00 0.00 -0.308 N ATOM 22 C LIG 1 10.507 0.857 -0.479 0.00 0.00 +0.152 C ATOM 23 C LIG 1 8.407 0.323 0.751 0.00 0.00 +0.052 A ATOM 24 C LIG 1 7.010 0.268 0.791 0.00 0.00 +0.004 A ATOM 25 C LIG 1 6.356 -0.272 1.913 0.00 0.00 +0.033 A ATOM 26 C LIG 1 7.068 -0.788 3.000 0.00 0.00 +0.033 A ATOM 27 C LIG 1 8.461 -0.686 2.968 0.00 0.00 +0.025 A ATOM 28 C LIG 1 9.124 -0.147 1.858 0.00 0.00 +0.028 A ATOM 29 C LIG 1 6.226 0.771 -0.337 0.00 0.00 +0.061 A BRANCH 18 30 ATOM 30 O LIG 1 6.170 1.743 -2.557 0.00 0.00 -0.479 OA BRANCH 30 31 ATOM 31 C LIG 1 4.755 1.642 -2.643 0.00 0.00 +0.303 C BRANCH 31 33 ATOM 32 C LIG 1 4.910 3.619 -4.302 0.00 0.00 +0.089 C ATOM 33 C LIG 1 4.320 2.272 -3.958 0.00 0.00 +0.167 C ATOM 34 O LIG 1 3.489 1.741 -4.694 0.00 0.00 -0.294 OA ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 18 30 ENDBRANCH 16 26 ENDBRANCH 9 16 ENDBRANCH 1 14 BRANCH 5 35 ATOM 35 C LIG 1 -0.522 0.169 -0.518 0.00 0.00 +0.078 C ATOM 36 C LIG 1 -1.162 0.551 0.821 0.00 0.00 +0.031 C ATOM 37 C LIG 1 -2.624 0.956 0.634 0.00 0.00 +0.106 C ATOM 38 N LIG 1 -3.345 -0.120 -0.079 0.00 0.00 -0.330 N ATOM 39 C LIG 1 -2.810 -0.386 -1.427 0.00 0.00 +0.106 C ATOM 40 C LIG 1 -1.353 -0.838 -1.321 0.00 0.00 +0.031 C BRANCH 38 41 ATOM 41 C LIG 1 -4.746 -0.007 0.046 0.00 0.00 +0.030 A ATOM 42 C LIG 1 -5.595 0.248 -1.043 0.00 0.00 +0.037 A ATOM 43 C LIG 1 -6.957 0.320 -0.810 0.00 0.00 +0.051 A ATOM 44 C LIG 1 -8.059 0.579 -1.734 0.00 0.00 +0.255 C ATOM 45 N LIG 1 -9.214 0.484 -1.010 0.00 0.00 -0.222 N ATOM 46 C LIG 1 -8.953 0.257 0.315 0.00 0.00 +0.254 C ATOM 47 O LIG 1 -9.733 0.136 1.240 0.00 0.00 -0.270 OA ATOM 48 O LIG 1 -7.908 0.844 -2.912 0.00 0.00 -0.270 OA ATOM 49 C LIG 1 -7.501 0.148 0.444 0.00 0.00 +0.050 A ATOM 50 C LIG 1 -6.713 -0.105 1.544 0.00 0.00 +0.015 A ATOM 51 C LIG 1 -5.332 -0.185 1.332 0.00 0.00 +0.024 A BRANCH 45 52 ATOM 52 C LIG 1 -10.556 0.776 -1.503 0.00 0.00 +0.171 C ATOM 53 C LIG 1 -10.726 2.297 -1.604 0.00 0.00 +0.240 C ATOM 54 O LIG 1 -10.190 3.097 -0.840 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 -11.553 2.736 -2.599 0.00 0.00 -0.255 N ATOM 56 H LIG 1 -11.760 3.729 -2.590 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 -11.544 2.215 -3.865 0.00 0.00 +0.219 C ATOM 58 O LIG 1 -11.981 2.861 -4.814 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -10.877 0.874 -4.041 0.00 0.00 +0.098 C ATOM 60 C LIG 1 -10.957 0.029 -2.779 0.00 0.00 +0.041 C ENDBRANCH 45 52 ENDBRANCH 38 41 ENDBRANCH 5 35 TORSDOF 9