REMARK Name = BDB034300 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.062 1.106 0.343 0.00 0.00 -0.294 NA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.602 1.067 0.550 0.00 0.00 +0.085 C BRANCH 2 3 ATOM 3 C LIG 1 -0.731 0.870 -0.699 0.00 0.00 +0.017 C BRANCH 3 4 ATOM 4 C LIG 1 0.768 0.800 -0.384 0.00 0.00 +0.020 C BRANCH 4 5 ATOM 5 C LIG 1 1.146 -0.381 0.516 0.00 0.00 +0.101 C BRANCH 5 6 ATOM 6 N LIG 1 2.596 -0.555 0.569 0.00 0.00 -0.343 N ATOM 7 H LIG 1 3.062 0.266 0.943 0.00 0.00 +0.146 HD BRANCH 6 13 ATOM 8 CL LIG 1 9.284 -1.150 -0.596 0.00 0.00 -0.083 Cl ATOM 9 C LIG 1 7.565 -1.146 -0.528 0.00 0.00 +0.043 A ATOM 10 C LIG 1 6.830 -1.773 -1.528 0.00 0.00 +0.048 A ATOM 11 C LIG 1 5.443 -1.791 -1.502 0.00 0.00 +0.074 A ATOM 12 C LIG 1 4.754 -1.144 -0.445 0.00 0.00 +0.021 A ATOM 13 C LIG 1 3.327 -1.161 -0.467 0.00 0.00 +0.038 A ATOM 14 C LIG 1 2.704 -1.898 -1.476 0.00 0.00 +0.043 A ATOM 15 C LIG 1 3.475 -2.497 -2.453 0.00 0.00 +0.113 A ATOM 16 C LIG 1 5.525 -0.526 0.572 0.00 0.00 +0.013 A ATOM 17 N LIG 1 4.818 -2.439 -2.492 0.00 0.00 -0.255 NA ATOM 18 C LIG 1 6.920 -0.524 0.529 0.00 0.00 +0.021 A ENDBRANCH 6 13 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 C LIG 1 -3.625 -0.135 -0.220 0.00 0.00 +0.121 C BRANCH 19 20 ATOM 20 C LIG 1 -3.371 -1.310 0.688 0.00 0.00 -0.019 A ATOM 21 C LIG 1 -2.638 -2.509 0.323 0.00 0.00 -0.006 A ATOM 22 C LIG 1 -2.543 -3.401 1.397 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -1.851 -4.625 1.288 0.00 0.00 +0.015 A ATOM 24 C LIG 1 -1.249 -4.960 0.075 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -1.335 -4.104 -1.012 0.00 0.00 +0.001 A ATOM 26 S LIG 1 -3.357 -2.805 2.789 0.00 0.00 -0.096 S ATOM 27 C LIG 1 -2.021 -2.890 -0.898 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -3.825 -1.379 1.993 0.00 0.00 +0.051 A ENDBRANCH 19 20 ENDBRANCH 1 19 BRANCH 1 29 ATOM 29 C LIG 1 -3.509 2.260 -0.458 0.00 0.00 +0.120 C BRANCH 29 30 ATOM 30 C LIG 1 -3.205 3.602 0.175 0.00 0.00 -0.033 A ATOM 31 C LIG 1 -2.428 4.552 -0.502 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -2.159 5.792 0.082 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -2.665 6.095 1.345 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -3.442 5.160 2.026 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.712 3.920 1.444 0.00 0.00 +0.005 A ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 10