REMARK Name = BDB038175 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.092 1.714 -3.037 0.00 0.00 -0.298 N ATOM 2 C LIG 1 1.253 0.999 -1.798 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -0.223 1.176 -1.617 0.00 0.00 +0.007 C ATOM 4 C LIG 1 -1.158 0.003 -1.775 0.00 0.00 +0.041 C ATOM 5 C LIG 1 -2.018 0.645 -0.647 0.00 0.00 +0.120 C ATOM 6 C LIG 1 -0.780 1.503 -0.260 0.00 0.00 +0.041 C ATOM 7 C LIG 1 -0.204 2.232 -2.687 0.00 0.00 +0.116 C ENDROOT BRANCH 1 13 ATOM 8 C LIG 1 4.356 2.924 -3.931 0.00 0.00 +0.147 A ATOM 9 C LIG 1 4.058 3.886 -4.888 0.00 0.00 +0.099 A ATOM 10 CL LIG 1 5.255 4.841 -5.668 0.00 0.00 -0.078 Cl ATOM 11 C LIG 1 2.726 4.070 -5.171 0.00 0.00 +0.137 A ATOM 12 N LIG 1 1.734 3.381 -4.573 0.00 0.00 -0.221 NA ATOM 13 C LIG 1 2.095 2.455 -3.671 0.00 0.00 +0.220 A ATOM 14 N LIG 1 3.376 2.205 -3.347 0.00 0.00 -0.198 NA BRANCH 8 15 ATOM 15 N LIG 1 5.713 2.684 -3.590 0.00 0.00 -0.298 N ATOM 16 H LIG 1 6.229 3.560 -3.591 0.00 0.00 +0.154 HD BRANCH 15 24 ATOM 17 C LIG 1 9.921 0.554 0.299 0.00 0.00 +0.186 A ATOM 18 C LIG 1 9.245 -0.747 0.648 0.00 0.00 +0.294 A ATOM 19 O LIG 1 9.747 -1.436 1.538 0.00 0.00 -0.264 OA ATOM 20 N LIG 1 8.100 -1.118 -0.068 0.00 0.00 -0.303 N ATOM 21 C LIG 1 7.464 -0.194 -0.966 0.00 0.00 +0.053 A ATOM 22 C LIG 1 8.081 1.038 -1.227 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.489 1.972 -2.100 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.255 1.725 -2.711 0.00 0.00 +0.033 A ATOM 25 C LIG 1 5.656 0.492 -2.463 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.240 -0.446 -1.598 0.00 0.00 +0.028 A ATOM 27 C LIG 1 9.353 1.373 -0.597 0.00 0.00 +0.061 A BRANCH 20 28 ATOM 28 C LIG 1 7.505 -2.447 0.202 0.00 0.00 +0.085 C ATOM 29 C LIG 1 8.506 -3.603 0.038 0.00 0.00 +0.030 C ATOM 30 C LIG 1 6.813 -2.494 1.566 0.00 0.00 +0.030 C ENDBRANCH 20 28 BRANCH 17 31 ATOM 31 O LIG 1 11.108 0.785 0.964 0.00 0.00 -0.477 OA BRANCH 31 32 ATOM 32 C LIG 1 11.857 1.955 0.663 0.00 0.00 +0.324 C BRANCH 32 36 ATOM 33 C LIG 1 14.550 0.696 3.040 0.00 0.00 +0.128 C ATOM 34 N LIG 1 13.448 0.804 2.121 0.00 0.00 -0.316 N ATOM 35 H LIG 1 12.703 0.112 2.160 0.00 0.00 +0.148 HD ATOM 36 C LIG 1 13.143 1.991 1.490 0.00 0.00 +0.250 C ATOM 37 O LIG 1 13.844 2.999 1.555 0.00 0.00 -0.272 OA ENDBRANCH 32 36 ENDBRANCH 31 32 ENDBRANCH 17 31 ENDBRANCH 15 24 ENDBRANCH 8 15 ENDBRANCH 1 13 BRANCH 5 38 ATOM 38 O LIG 1 -2.483 -0.258 0.378 0.00 0.00 -0.373 OA BRANCH 38 39 ATOM 39 C LIG 1 -3.799 -0.791 0.203 0.00 0.00 +0.122 C ATOM 40 C LIG 1 -3.847 -2.188 0.808 0.00 0.00 +0.050 C ATOM 41 C LIG 1 -5.233 -2.801 0.615 0.00 0.00 +0.107 C ATOM 42 N LIG 1 -6.294 -1.810 0.825 0.00 0.00 -0.329 N ATOM 43 C LIG 1 -5.935 -0.606 1.581 0.00 0.00 +0.107 C ATOM 44 C LIG 1 -4.816 0.147 0.864 0.00 0.00 +0.050 C BRANCH 42 45 ATOM 45 C LIG 1 -7.408 -1.742 0.008 0.00 0.00 +0.043 A ATOM 46 C LIG 1 -8.695 -1.493 0.486 0.00 0.00 +0.070 A ATOM 47 C LIG 1 -9.222 -1.336 1.855 0.00 0.00 +0.256 C ATOM 48 N LIG 1 -10.576 -1.137 1.743 0.00 0.00 -0.222 N ATOM 49 C LIG 1 -10.971 -1.096 0.439 0.00 0.00 +0.255 C ATOM 50 O LIG 1 -12.070 -0.858 -0.025 0.00 0.00 -0.270 OA ATOM 51 O LIG 1 -8.583 -1.382 2.890 0.00 0.00 -0.269 OA ATOM 52 C LIG 1 -9.786 -1.370 -0.366 0.00 0.00 +0.051 A ATOM 53 C LIG 1 -9.684 -1.490 -1.738 0.00 0.00 +0.014 A ATOM 54 C LIG 1 -8.420 -1.757 -2.252 0.00 0.00 +0.003 A ATOM 55 C LIG 1 -7.307 -1.881 -1.392 0.00 0.00 +0.024 A BRANCH 48 56 ATOM 56 C LIG 1 -11.413 -0.792 2.882 0.00 0.00 +0.171 C ATOM 57 C LIG 1 -11.593 0.728 2.936 0.00 0.00 +0.240 C ATOM 58 O LIG 1 -10.792 1.531 2.459 0.00 0.00 -0.273 OA ATOM 59 N LIG 1 -12.689 1.175 3.641 0.00 0.00 -0.255 N ATOM 60 H LIG 1 -12.801 2.179 3.692 0.00 0.00 +0.158 HD ATOM 61 C LIG 1 -13.688 0.428 4.216 0.00 0.00 +0.219 C ATOM 62 O LIG 1 -14.628 0.964 4.795 0.00 0.00 -0.275 OA ATOM 63 C LIG 1 -13.526 -1.074 4.154 0.00 0.00 +0.098 C ATOM 64 C LIG 1 -12.771 -1.491 2.901 0.00 0.00 +0.041 C ENDBRANCH 48 56 ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 11