REMARK Name = BDB039695 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.306 -3.004 0.610 0.00 0.00 -0.292 NA ATOM 2 C LIG 1 0.285 -4.037 0.326 0.00 0.00 +0.077 C ATOM 3 C LIG 1 -1.144 -3.469 0.078 0.00 0.00 +0.091 C ATOM 4 C LIG 1 -0.907 -3.681 -1.442 0.00 0.00 +0.025 C ATOM 5 N LIG 1 -1.408 -2.082 0.430 0.00 0.00 -0.323 N ATOM 6 C LIG 1 -0.499 -1.407 1.385 0.00 0.00 +0.121 C ATOM 7 C LIG 1 0.268 -4.616 -1.097 0.00 0.00 +0.022 C ATOM 8 C LIG 1 0.755 -2.228 1.738 0.00 0.00 +0.104 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -2.628 -1.417 0.142 0.00 0.00 +0.048 A ATOM 10 C LIG 1 -2.880 -0.070 0.445 0.00 0.00 +0.134 A ATOM 11 N LIG 1 -4.026 0.611 0.179 0.00 0.00 -0.249 NA ATOM 12 C LIG 1 -5.008 -0.094 -0.441 0.00 0.00 +0.125 A ATOM 13 C LIG 1 -4.883 -1.426 -0.796 0.00 0.00 +0.035 A ATOM 14 C LIG 1 -3.685 -2.080 -0.500 0.00 0.00 +0.027 A BRANCH 12 15 ATOM 15 C LIG 1 -6.275 0.647 -0.738 0.00 0.00 +0.263 C ATOM 16 N LIG 1 -6.261 1.965 -0.325 0.00 0.00 -0.307 N ATOM 17 H LIG 1 -5.405 2.283 0.123 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 -7.219 0.102 -1.301 0.00 0.00 -0.269 OA BRANCH 16 19 ATOM 19 C LIG 1 -7.362 2.851 -0.494 0.00 0.00 +0.073 C ATOM 20 C LIG 1 -8.270 3.165 0.662 0.00 0.00 +0.024 C ATOM 21 C LIG 1 -7.347 4.220 0.128 0.00 0.00 +0.024 C ENDBRANCH 16 19 ENDBRANCH 12 15 ENDBRANCH 5 9 BRANCH 1 22 ATOM 22 C LIG 1 1.738 -2.160 -0.513 0.00 0.00 +0.121 C BRANCH 22 32 ATOM 23 C LIG 1 6.124 2.519 0.665 0.00 0.00 +0.019 A ATOM 24 C LIG 1 4.887 3.162 0.111 0.00 0.00 +0.252 A ATOM 25 O LIG 1 4.803 4.375 -0.052 0.00 0.00 -0.268 OA ATOM 26 N LIG 1 3.841 2.334 -0.208 0.00 0.00 -0.321 N ATOM 27 H LIG 1 3.021 2.786 -0.588 0.00 0.00 +0.169 HD ATOM 28 C LIG 1 3.879 0.947 -0.027 0.00 0.00 +0.068 A ATOM 29 C LIG 1 5.021 0.347 0.499 0.00 0.00 +0.088 A ATOM 30 N LIG 1 5.144 -0.980 0.706 0.00 0.00 -0.253 NA ATOM 31 C LIG 1 4.072 -1.739 0.372 0.00 0.00 +0.116 A ATOM 32 C LIG 1 2.880 -1.235 -0.153 0.00 0.00 -0.013 A ATOM 33 C LIG 1 2.794 0.147 -0.361 0.00 0.00 +0.034 A ATOM 34 C LIG 1 6.160 1.187 0.851 0.00 0.00 +0.038 A BRANCH 23 36 ATOM 35 C LIG 1 8.062 3.867 -0.197 0.00 0.00 +0.009 C ATOM 36 C LIG 1 7.269 3.424 1.025 0.00 0.00 +0.037 C ENDBRANCH 23 36 ENDBRANCH 22 32 ENDBRANCH 1 22 TORSDOF 6