REMARK Name = BDB035623 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.499 -1.964 0.381 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.082 -0.631 0.463 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.598 0.394 0.054 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.176 -0.623 1.222 0.00 0.00 +0.044 A ATOM 5 C LIG 1 1.469 -1.928 1.597 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.610 -2.193 2.326 0.00 0.00 +0.047 A ATOM 7 C LIG 1 3.451 -1.131 2.678 0.00 0.00 +0.025 A ATOM 8 C LIG 1 3.144 0.198 2.301 0.00 0.00 -0.031 A ATOM 9 CL LIG 1 3.004 -3.792 2.809 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 1.985 0.451 1.551 0.00 0.00 +0.018 A ATOM 11 C LIG 1 0.404 -2.846 1.111 0.00 0.00 +0.151 C ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 -3.623 -2.036 -1.744 0.00 0.00 -0.032 A ATOM 13 C LIG 1 -2.434 -1.616 -1.104 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -1.661 -2.448 -0.279 0.00 0.00 +0.037 A ATOM 15 C LIG 1 -2.074 -3.775 -0.124 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -3.241 -4.233 -0.734 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -4.004 -3.371 -1.519 0.00 0.00 +0.005 A BRANCH 12 18 ATOM 18 C LIG 1 -4.518 -1.049 -2.650 0.00 0.00 +0.061 C ATOM 19 C LIG 1 -4.957 -1.598 -4.058 0.00 0.00 +0.056 C ATOM 20 C LIG 1 -3.757 -0.849 -4.666 0.00 0.00 +0.169 C ATOM 21 F LIG 1 -2.613 -1.565 -4.771 0.00 0.00 -0.245 F ATOM 22 C LIG 1 -3.827 0.104 -3.458 0.00 0.00 +0.056 C BRANCH 18 25 ATOM 23 C LIG 1 -4.569 0.924 -0.091 0.00 0.00 +0.151 C ATOM 24 N LIG 1 -5.711 0.317 -0.718 0.00 0.00 -0.320 N ATOM 25 C LIG 1 -5.742 -0.522 -1.798 0.00 0.00 +0.144 A ATOM 26 N LIG 1 -6.993 -0.862 -2.036 0.00 0.00 -0.134 NA ATOM 27 N LIG 1 -7.789 -0.233 -1.108 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 -7.005 0.468 -0.324 0.00 0.00 +0.224 A ENDBRANCH 18 25 ENDBRANCH 12 18 ENDBRANCH 1 14 BRANCH 8 29 ATOM 29 C LIG 1 4.077 1.331 2.662 0.00 0.00 +0.117 C BRANCH 29 30 ATOM 30 N LIG 1 4.950 1.639 1.532 0.00 0.00 -0.307 NA ATOM 31 H LIG 1 5.486 0.805 1.292 0.00 0.00 +0.123 HD BRANCH 30 32 ATOM 32 C LIG 1 5.785 2.834 1.758 0.00 0.00 +0.017 C ATOM 33 C LIG 1 4.946 4.121 1.522 0.00 0.00 +0.022 C ATOM 34 C LIG 1 5.296 4.038 0.023 0.00 0.00 +0.004 C ATOM 35 C LIG 1 6.494 3.145 0.405 0.00 0.00 +0.022 C ATOM 36 C LIG 1 6.703 2.759 2.959 0.00 0.00 +0.027 C ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 8 29 TORSDOF 6