REMARK Name = BDB038252 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.567 2.717 -0.145 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -2.611 1.344 0.362 0.00 0.00 +0.110 C ATOM 3 C LIG 1 -1.238 0.902 0.874 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -0.132 1.429 -0.042 0.00 0.00 +0.122 C ATOM 5 C LIG 1 -0.130 2.965 -0.075 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -1.477 3.561 0.327 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.449 2.270 -3.167 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.050 3.356 -3.931 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -4.612 3.650 -5.529 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -3.141 4.199 -3.343 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.640 4.014 -2.106 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -3.065 2.944 -1.418 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.961 2.082 -1.923 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.395 1.357 -3.696 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -5.182 1.148 -4.665 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -8.211 -1.443 0.994 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -8.667 -2.671 0.244 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -9.291 -3.537 0.867 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.351 -2.788 -1.122 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -7.600 -1.766 -1.795 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -7.176 -0.644 -1.069 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -6.439 0.385 -1.688 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -6.090 0.326 -3.038 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.530 -0.781 -3.765 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -7.261 -1.811 -3.153 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -7.502 -0.508 0.346 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -8.853 -4.001 -1.805 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -7.748 -4.951 -2.274 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -9.927 -3.717 -2.860 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -8.578 -1.398 2.326 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -8.113 -0.354 3.158 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -8.938 3.260 3.998 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -8.346 1.947 3.939 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -7.841 1.619 4.752 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -8.792 1.016 3.014 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -9.628 1.280 2.156 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 O LIG 1 1.123 0.944 0.453 0.00 0.00 -0.372 OA BRANCH 37 38 ATOM 38 C LIG 1 2.014 0.499 -0.566 0.00 0.00 +0.134 C ATOM 39 C LIG 1 2.647 1.610 -1.419 0.00 0.00 +0.116 C ATOM 40 N LIG 1 4.104 1.386 -1.391 0.00 0.00 -0.297 NA ATOM 41 C LIG 1 4.735 1.707 -2.666 0.00 0.00 +0.105 C ATOM 42 C LIG 1 4.310 -0.011 -0.973 0.00 0.00 +0.096 C ATOM 43 C LIG 1 3.212 -0.191 0.073 0.00 0.00 +0.055 C BRANCH 42 44 ATOM 44 C LIG 1 5.704 -0.299 -0.391 0.00 0.00 +0.248 C BRANCH 44 45 ATOM 45 O LIG 1 5.789 -1.699 -0.088 0.00 0.00 -0.490 OA BRANCH 45 46 ATOM 46 C LIG 1 6.382 -1.980 1.105 0.00 0.00 +0.133 A ATOM 47 C LIG 1 7.669 -1.635 1.478 0.00 0.00 +0.091 A ATOM 48 C LIG 1 8.753 -0.919 0.794 0.00 0.00 +0.258 C ATOM 49 N LIG 1 9.803 -0.845 1.672 0.00 0.00 -0.222 N ATOM 50 C LIG 1 9.535 -1.518 2.828 0.00 0.00 +0.255 C ATOM 51 O LIG 1 10.259 -1.716 3.785 0.00 0.00 -0.270 OA ATOM 52 O LIG 1 8.710 -0.470 -0.336 0.00 0.00 -0.269 OA ATOM 53 C LIG 1 8.166 -2.011 2.718 0.00 0.00 +0.053 A ATOM 54 C LIG 1 7.434 -2.748 3.631 0.00 0.00 +0.014 A ATOM 55 C LIG 1 6.144 -3.123 3.258 0.00 0.00 +0.004 A ATOM 56 C LIG 1 5.627 -2.749 2.003 0.00 0.00 +0.046 A BRANCH 49 57 ATOM 57 C LIG 1 11.104 -0.310 1.300 0.00 0.00 +0.171 C ATOM 58 C LIG 1 12.044 -1.464 0.938 0.00 0.00 +0.240 C ATOM 59 O LIG 1 11.661 -2.571 0.566 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 13.389 -1.171 0.979 0.00 0.00 -0.255 N ATOM 61 H LIG 1 14.011 -1.924 0.723 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 13.990 -0.022 1.431 0.00 0.00 +0.219 C ATOM 63 O LIG 1 15.213 0.089 1.447 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 13.071 1.107 1.837 0.00 0.00 +0.098 C ATOM 65 C LIG 1 11.745 0.578 2.364 0.00 0.00 +0.041 C ENDBRANCH 49 57 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 13