REMARK Name = BDB038168 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.334 -2.830 -0.707 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -1.295 -1.378 -0.869 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.065 -0.779 -0.414 0.00 0.00 +0.103 C ATOM 4 N LIG 1 1.281 -1.512 -0.834 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 0.954 -2.683 -1.663 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -0.096 -3.570 -0.962 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.309 -3.303 1.242 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.032 -4.493 1.905 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -5.132 -5.249 2.991 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -2.828 -5.080 1.616 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -1.936 -4.561 0.752 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.235 -3.382 0.182 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.398 -2.745 0.414 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.566 -2.673 1.475 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.270 -3.388 1.635 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -10.174 0.768 -0.581 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.360 1.918 -1.117 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -9.968 2.861 -1.634 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -7.962 1.871 -1.001 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -7.313 0.771 -0.343 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -8.095 -0.286 0.142 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -7.499 -1.407 0.751 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -6.110 -1.522 0.874 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -5.343 -0.441 0.453 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -5.930 0.683 -0.147 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -9.547 -0.254 0.020 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -7.220 3.010 -1.583 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -6.609 3.937 -0.528 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -6.258 2.630 -2.714 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -11.541 0.884 -0.764 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -12.407 -0.108 -0.232 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -12.924 1.659 3.088 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -12.818 1.326 1.692 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -12.551 2.060 1.041 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -12.607 0.026 1.278 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -12.603 -0.945 2.029 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 C LIG 1 2.317 -0.669 -1.427 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 C LIG 1 3.010 0.257 -0.394 0.00 0.00 +0.006 C ATOM 39 C LIG 1 3.494 -0.481 0.866 0.00 0.00 +0.024 C ATOM 40 C LIG 1 4.632 -1.448 0.554 0.00 0.00 +0.107 C ATOM 41 N LIG 1 5.742 -0.716 -0.065 0.00 0.00 -0.314 N ATOM 42 C LIG 1 5.412 0.047 -1.278 0.00 0.00 +0.107 C ATOM 43 C LIG 1 4.218 0.977 -1.024 0.00 0.00 +0.024 C BRANCH 41 44 ATOM 44 C LIG 1 6.997 -1.373 -0.166 0.00 0.00 +0.143 A ATOM 45 N LIG 1 8.215 -0.621 -0.156 0.00 0.00 -0.113 N ATOM 46 O LIG 1 8.177 0.667 -0.048 0.00 0.00 -0.162 OA ATOM 47 C LIG 1 9.431 -1.306 -0.262 0.00 0.00 +0.148 A ATOM 48 C LIG 1 9.465 -2.701 -0.412 0.00 0.00 +0.035 A ATOM 49 C LIG 1 8.288 -3.434 -0.416 0.00 0.00 +0.006 A ATOM 50 C LIG 1 7.071 -2.780 -0.281 0.00 0.00 +0.045 A BRANCH 47 51 ATOM 51 C LIG 1 10.717 -0.571 -0.195 0.00 0.00 +0.265 C ATOM 52 N LIG 1 10.680 0.803 -0.126 0.00 0.00 -0.299 N ATOM 53 H LIG 1 9.740 1.189 0.051 0.00 0.00 +0.150 HD ATOM 54 O LIG 1 11.771 -1.201 -0.189 0.00 0.00 -0.268 OA BRANCH 52 55 ATOM 55 C LIG 1 11.832 1.563 0.325 0.00 0.00 +0.160 C ATOM 56 C LIG 1 11.800 1.747 1.851 0.00 0.00 +0.240 C ATOM 57 O LIG 1 11.154 1.041 2.622 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 12.601 2.756 2.340 0.00 0.00 -0.255 N ATOM 59 H LIG 1 12.596 2.869 3.345 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 13.171 3.783 1.632 0.00 0.00 +0.219 C ATOM 61 O LIG 1 13.738 4.710 2.204 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 13.109 3.684 0.126 0.00 0.00 +0.098 C ATOM 63 C LIG 1 11.872 2.931 -0.342 0.00 0.00 +0.041 C ENDBRANCH 52 55 ENDBRANCH 47 51 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 12