REMARK Name = BDB020387 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.089 -0.366 1.353 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -1.784 0.723 0.659 0.00 0.00 +0.141 C ATOM 3 C LIG 1 -0.835 1.466 -0.308 0.00 0.00 +0.179 C ATOM 4 N LIG 1 0.510 1.700 0.248 0.00 0.00 -0.286 N ATOM 5 C LIG 1 1.499 2.092 -0.633 0.00 0.00 +0.233 C ATOM 6 O LIG 1 1.236 2.282 -1.828 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 0.653 1.405 1.677 0.00 0.00 +0.127 C ATOM 8 C LIG 1 0.195 -0.032 1.991 0.00 0.00 +0.128 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -2.974 -3.414 3.704 0.00 0.00 +0.040 C ATOM 10 C LIG 1 -2.260 -3.549 2.351 0.00 0.00 +0.102 C ATOM 11 C LIG 1 -3.110 -3.170 1.130 0.00 0.00 +0.234 C ATOM 12 O LIG 1 -2.882 -1.764 1.027 0.00 0.00 -0.455 OA ATOM 13 C LIG 1 -1.669 -1.576 1.609 0.00 0.00 +0.282 C ATOM 14 N LIG 1 -1.177 -2.537 2.325 0.00 0.00 -0.226 NA ATOM 15 C LIG 1 -1.642 -4.940 2.222 0.00 0.00 +0.040 C BRANCH 11 16 ATOM 16 C LIG 1 -4.585 -3.507 1.164 0.00 0.00 -0.005 A ATOM 17 C LIG 1 -5.010 -4.797 0.807 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -6.366 -5.133 0.829 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -7.314 -4.187 1.209 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.908 -2.903 1.567 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -5.553 -2.564 1.544 0.00 0.00 +0.007 A ENDBRANCH 11 16 ENDBRANCH 1 13 BRANCH 3 22 ATOM 22 C LIG 1 -1.505 2.813 -0.625 0.00 0.00 +0.235 C ATOM 23 N LIG 1 -2.031 2.895 -1.904 0.00 0.00 -0.310 N ATOM 24 H LIG 1 -1.530 2.362 -2.607 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 -1.607 3.714 0.206 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -2.625 4.137 -2.369 0.00 0.00 +0.141 C BRANCH 26 27 ATOM 27 C LIG 1 -4.026 4.407 -1.837 0.00 0.00 -0.003 A ATOM 28 C LIG 1 -4.620 5.698 -1.830 0.00 0.00 +0.074 A ATOM 29 C LIG 1 -5.881 5.880 -1.219 0.00 0.00 +0.029 A ATOM 30 C LIG 1 -6.573 4.802 -0.659 0.00 0.00 +0.022 A ATOM 31 C LIG 1 -6.025 3.529 -0.717 0.00 0.00 +0.041 A ATOM 32 CL LIG 1 -6.884 2.193 -0.056 0.00 0.00 -0.084 Cl ATOM 33 C LIG 1 -4.778 3.330 -1.307 0.00 0.00 +0.027 A BRANCH 28 34 ATOM 34 N LIG 1 -4.005 6.829 -2.443 0.00 0.00 -0.200 N ATOM 35 N LIG 1 -2.973 6.740 -3.312 0.00 0.00 -0.039 NA ATOM 36 N LIG 1 -2.712 7.976 -3.713 0.00 0.00 -0.023 NA ATOM 37 N LIG 1 -3.556 8.873 -3.121 0.00 0.00 -0.116 NA ATOM 38 C LIG 1 -4.340 8.161 -2.345 0.00 0.00 +0.250 A ENDBRANCH 28 34 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 3 22 BRANCH 5 39 ATOM 39 C LIG 1 2.943 2.295 -0.111 0.00 0.00 +0.138 C BRANCH 39 40 ATOM 40 N LIG 1 3.694 3.162 -1.047 0.00 0.00 -0.320 NA ATOM 41 H LIG 1 3.219 4.066 -1.086 0.00 0.00 +0.119 HD ATOM 42 H LIG 1 3.548 2.785 -1.989 0.00 0.00 +0.119 HD ENDBRANCH 39 40 BRANCH 39 43 ATOM 43 C LIG 1 3.677 0.960 0.105 0.00 0.00 +0.028 C BRANCH 43 44 ATOM 44 C LIG 1 3.906 0.132 -1.168 0.00 0.00 +0.003 C BRANCH 44 45 ATOM 45 C LIG 1 4.446 -1.276 -0.879 0.00 0.00 +0.015 C BRANCH 45 46 ATOM 46 C LIG 1 5.879 -1.280 -0.324 0.00 0.00 +0.084 C BRANCH 46 47 ATOM 47 N LIG 1 6.321 -2.620 0.096 0.00 0.00 -0.302 NA ATOM 48 C LIG 1 7.540 -2.556 0.920 0.00 0.00 +0.084 C ATOM 49 C LIG 1 8.808 -2.226 0.128 0.00 0.00 +0.015 C ATOM 50 C LIG 1 8.999 -3.192 -1.035 0.00 0.00 +0.002 C ATOM 51 C LIG 1 7.733 -3.288 -1.880 0.00 0.00 +0.015 C ATOM 52 C LIG 1 6.505 -3.571 -1.010 0.00 0.00 +0.084 C ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 39 43 ENDBRANCH 5 39 TORSDOF 13