REMARK Name = BDB011216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.450 0.929 0.257 0.00 0.00 +0.054 A ATOM 2 N LIG 1 0.464 -0.056 0.345 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.730 0.591 0.486 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.161 0.206 0.594 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.758 1.564 0.783 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.796 2.603 0.689 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -1.950 3.812 0.741 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.533 1.937 0.532 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.830 2.175 0.392 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.164 1.793 0.790 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.076 0.986 1.507 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.667 -0.077 2.488 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.461 1.215 1.365 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.943 2.254 0.572 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.044 3.081 -0.085 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.630 4.371 -1.061 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.671 2.860 0.025 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.668 -0.519 -0.644 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.675 0.096 -1.910 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.131 -0.590 -3.038 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.581 -1.901 -2.914 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.138 -2.750 -4.303 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.579 -2.531 -1.673 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.123 -1.845 -0.544 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 25 C LIG 1 5.096 0.472 1.015 0.00 0.00 +0.038 A ATOM 26 C LIG 1 3.724 0.677 1.170 0.00 0.00 +0.026 A ATOM 27 C LIG 1 2.882 0.696 0.049 0.00 0.00 +0.041 A ATOM 28 C LIG 1 3.433 0.568 -1.244 0.00 0.00 +0.129 A ATOM 29 C LIG 1 4.814 0.386 -1.388 0.00 0.00 +0.047 A ATOM 30 C LIG 1 5.644 0.342 -0.263 0.00 0.00 +0.016 A BRANCH 25 34 ATOM 31 C LIG 1 6.936 -1.812 1.696 0.00 0.00 +0.128 C ATOM 32 N LIG 1 6.875 -0.547 2.391 0.00 0.00 -0.314 N ATOM 33 H LIG 1 7.388 -0.459 3.261 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 5.950 0.454 2.222 0.00 0.00 +0.244 C ATOM 35 O LIG 1 5.820 1.326 3.076 0.00 0.00 -0.270 OA ENDBRANCH 25 34 BRANCH 28 36 ATOM 36 O LIG 1 2.549 0.625 -2.292 0.00 0.00 -0.494 OA ATOM 37 C LIG 1 3.088 0.733 -3.602 0.00 0.00 +0.277 C ENDBRANCH 28 36 ENDBRANCH 1 27 BRANCH 2 38 ATOM 38 C LIG 1 0.608 -1.511 0.307 0.00 0.00 +0.081 C ATOM 39 C LIG 1 0.894 -2.045 -1.095 0.00 0.00 +0.030 C ATOM 40 C LIG 1 1.587 -2.070 1.340 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6