REMARK Name = BDB004972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.010 1.170 -1.189 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.456 0.750 -1.430 0.00 0.00 -0.025 A ATOM 3 C LIG 1 2.240 0.386 -0.315 0.00 0.00 +0.028 A ATOM 4 C LIG 1 3.567 -0.042 -0.453 0.00 0.00 +0.034 A ATOM 5 C LIG 1 4.122 -0.100 -1.729 0.00 0.00 +0.023 A ATOM 6 C LIG 1 3.360 0.248 -2.847 0.00 0.00 +0.002 A ATOM 7 C LIG 1 2.035 0.663 -2.702 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 4.260 -0.382 0.728 0.00 0.00 -0.281 N ATOM 9 H LIG 1 3.727 -0.307 1.583 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 5.542 -0.890 0.833 0.00 0.00 +0.248 C ATOM 11 O LIG 1 6.289 -1.199 -0.088 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 6.016 -1.109 2.230 0.00 0.00 +0.037 A ATOM 13 C LIG 1 5.665 -0.243 3.274 0.00 0.00 +0.013 A ATOM 14 C LIG 1 6.131 -0.485 4.568 0.00 0.00 +0.001 A ATOM 15 C LIG 1 6.955 -1.583 4.821 0.00 0.00 +0.000 A ATOM 16 C LIG 1 7.322 -2.437 3.782 0.00 0.00 +0.001 A ATOM 17 C LIG 1 6.859 -2.199 2.487 0.00 0.00 +0.013 A ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 N LIG 1 -0.744 -0.045 -0.917 0.00 0.00 -0.322 N ATOM 19 H LIG 1 -0.545 -0.807 -1.550 0.00 0.00 +0.148 HD BRANCH 18 25 ATOM 20 C LIG 1 -3.555 -2.880 1.980 0.00 0.00 +0.040 C ATOM 21 C LIG 1 -3.438 -4.085 1.070 0.00 0.00 +0.046 C ATOM 22 C LIG 1 -2.184 -4.100 0.190 0.00 0.00 +0.033 C ATOM 23 C LIG 1 -1.661 -2.737 -0.146 0.00 0.00 -0.013 C ATOM 24 C LIG 1 -1.998 -1.649 0.571 0.00 0.00 +0.037 A ATOM 25 C LIG 1 -1.453 -0.289 0.241 0.00 0.00 +0.130 A ATOM 26 N LIG 1 -1.656 0.700 1.063 0.00 0.00 -0.220 NA ATOM 27 C LIG 1 -2.369 0.467 2.200 0.00 0.00 +0.223 A ATOM 28 N LIG 1 -2.944 -0.638 2.550 0.00 0.00 -0.235 NA ATOM 29 C LIG 1 -2.869 -1.740 1.735 0.00 0.00 +0.084 A BRANCH 20 33 ATOM 30 N LIG 1 -4.822 -2.007 3.873 0.00 0.00 -0.326 N ATOM 31 H LIG 1 -5.360 -2.151 4.714 0.00 0.00 +0.145 HD ATOM 32 H LIG 1 -4.308 -1.140 3.749 0.00 0.00 +0.145 HD ATOM 33 C LIG 1 -4.486 -3.091 3.133 0.00 0.00 +0.240 C ATOM 34 O LIG 1 -4.949 -4.194 3.406 0.00 0.00 -0.271 OA ENDBRANCH 20 33 ENDBRANCH 18 25 ENDBRANCH 1 18 BRANCH 1 35 ATOM 35 C LIG 1 -0.653 1.935 -2.349 0.00 0.00 +0.042 C BRANCH 35 36 ATOM 36 C LIG 1 -1.996 2.549 -1.930 0.00 0.00 +0.086 C BRANCH 36 37 ATOM 37 N LIG 1 -2.557 3.401 -2.986 0.00 0.00 -0.302 NA ATOM 38 C LIG 1 -3.745 4.123 -2.522 0.00 0.00 +0.084 C ATOM 39 C LIG 1 -4.346 4.647 -3.815 0.00 0.00 +0.017 C ATOM 40 C LIG 1 -3.927 3.640 -4.879 0.00 0.00 +0.017 C ATOM 41 C LIG 1 -3.013 2.655 -4.161 0.00 0.00 +0.084 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 9