REMARK Name = BDB061729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.500 1.768 -0.958 0.00 0.00 -0.328 N ATOM 2 H LIG 1 -0.732 0.780 -0.874 0.00 0.00 +0.147 HD ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 3.898 -0.046 0.906 0.00 0.00 +0.123 A ATOM 4 C LIG 1 3.472 1.014 1.708 0.00 0.00 +0.074 A ATOM 5 C LIG 1 2.302 1.716 1.437 0.00 0.00 +0.079 A ATOM 6 C LIG 1 1.523 1.342 0.332 0.00 0.00 +0.040 A ATOM 7 C LIG 1 0.347 2.093 0.130 0.00 0.00 +0.130 A ATOM 8 N LIG 1 0.013 3.122 0.927 0.00 0.00 -0.220 NA ATOM 9 C LIG 1 0.841 3.385 1.943 0.00 0.00 +0.223 A ATOM 10 C LIG 1 1.956 0.272 -0.486 0.00 0.00 +0.017 A ATOM 11 N LIG 1 1.965 2.727 2.244 0.00 0.00 -0.235 NA ATOM 12 C LIG 1 3.132 -0.415 -0.194 0.00 0.00 +0.046 A BRANCH 3 13 ATOM 13 O LIG 1 5.024 -0.797 1.095 0.00 0.00 -0.492 OA BRANCH 13 14 ATOM 14 C LIG 1 5.942 -0.359 2.097 0.00 0.00 +0.230 C BRANCH 14 15 ATOM 15 C LIG 1 7.185 -1.251 2.075 0.00 0.00 +0.056 C BRANCH 15 16 ATOM 16 C LIG 1 8.235 -0.831 1.033 0.00 0.00 +0.087 C BRANCH 16 18 ATOM 17 C LIG 1 7.452 -2.142 -0.861 0.00 0.00 +0.104 C ATOM 18 N LIG 1 7.777 -0.805 -0.363 0.00 0.00 -0.308 NA ATOM 19 C LIG 1 8.792 -0.189 -1.220 0.00 0.00 +0.104 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 3 13 ENDBRANCH 1 7 BRANCH 1 20 ATOM 20 C LIG 1 -1.708 2.594 -1.057 0.00 0.00 +0.108 C BRANCH 20 21 ATOM 21 C LIG 1 -2.483 2.271 -2.342 0.00 0.00 +0.062 C BRANCH 21 22 ATOM 22 C LIG 1 -3.025 0.874 -2.365 0.00 0.00 +0.013 A ATOM 23 S LIG 1 -4.483 0.455 -1.570 0.00 0.00 -0.057 S ATOM 24 C LIG 1 -4.306 -1.160 -2.083 0.00 0.00 +0.166 A ATOM 25 N LIG 1 -3.238 -1.407 -2.805 0.00 0.00 -0.233 NA ATOM 26 C LIG 1 -2.510 -0.248 -2.980 0.00 0.00 +0.124 A BRANCH 24 27 ATOM 27 N LIG 1 -5.193 -2.154 -1.778 0.00 0.00 -0.248 N ATOM 28 H LIG 1 -4.928 -3.051 -2.163 0.00 0.00 +0.158 HD ATOM 29 C LIG 1 -6.354 -2.208 -1.071 0.00 0.00 +0.310 C ATOM 30 N LIG 1 -6.824 -1.062 -0.502 0.00 0.00 -0.269 N ATOM 31 H LIG 1 -6.268 -0.236 -0.657 0.00 0.00 +0.156 HD ATOM 32 O LIG 1 -6.901 -3.309 -0.999 0.00 0.00 -0.252 OA BRANCH 30 33 ATOM 33 C LIG 1 -7.989 -0.877 0.270 0.00 0.00 +0.035 A ATOM 34 C LIG 1 -8.888 -1.895 0.593 0.00 0.00 +0.023 A ATOM 35 C LIG 1 -10.021 -1.623 1.367 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -10.266 -0.330 1.825 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -9.377 0.693 1.509 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -8.245 0.420 0.736 0.00 0.00 +0.023 A ENDBRANCH 30 33 ENDBRANCH 24 27 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 11