REMARK Name = BDB023931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.365 -0.109 -0.471 0.00 0.00 -0.265 N ATOM 2 C LIG 1 2.391 0.295 0.452 0.00 0.00 +0.224 C ATOM 3 O LIG 1 2.596 1.071 1.389 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 1.012 -0.337 0.329 0.00 0.00 +0.132 C ATOM 5 C LIG 1 0.654 -0.838 -1.046 0.00 0.00 -0.025 A ATOM 6 C LIG 1 1.701 -1.303 -1.856 0.00 0.00 -0.025 A ATOM 7 C LIG 1 1.425 -1.845 -3.119 0.00 0.00 +0.005 A ATOM 8 C LIG 1 0.115 -1.915 -3.584 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -0.930 -1.461 -2.783 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -0.674 -0.931 -1.510 0.00 0.00 +0.006 A ATOM 11 C LIG 1 3.105 -1.273 -1.317 0.00 0.00 +0.149 C ENDROOT BRANCH 10 12 ATOM 12 C LIG 1 -1.805 -0.506 -0.696 0.00 0.00 +0.098 A ATOM 13 C LIG 1 -2.795 -1.319 -0.092 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -2.976 -2.794 -0.102 0.00 0.00 +0.146 C ATOM 15 N LIG 1 -4.038 -3.186 0.846 0.00 0.00 -0.297 N ATOM 16 C LIG 1 -5.201 -2.280 0.977 0.00 0.00 +0.114 C ATOM 17 C LIG 1 -4.806 -0.837 1.363 0.00 0.00 +0.074 C ATOM 18 C LIG 1 -4.072 -4.531 1.194 0.00 0.00 +0.213 C ATOM 19 O LIG 1 -3.224 -5.336 0.807 0.00 0.00 -0.276 OA ATOM 20 C LIG 1 -5.195 -4.988 2.088 0.00 0.00 +0.109 C ATOM 21 C LIG 1 -3.625 -0.436 0.564 0.00 0.00 +0.046 A ATOM 22 N LIG 1 -3.111 0.811 0.363 0.00 0.00 -0.264 N ATOM 23 N LIG 1 -2.026 0.790 -0.434 0.00 0.00 -0.170 NA BRANCH 22 24 ATOM 24 C LIG 1 -3.590 2.079 0.912 0.00 0.00 +0.112 C ATOM 25 C LIG 1 -4.165 2.994 -0.174 0.00 0.00 +0.055 C ATOM 26 C LIG 1 -3.088 3.818 -0.865 0.00 0.00 +0.162 C ATOM 27 O LIG 1 -2.319 4.528 0.104 0.00 0.00 -0.380 OA ATOM 28 C LIG 1 -1.579 3.637 0.938 0.00 0.00 +0.162 C ATOM 29 C LIG 1 -2.530 2.785 1.768 0.00 0.00 +0.055 C ENDBRANCH 22 24 ENDBRANCH 10 12 BRANCH 1 33 ATOM 30 C LIG 1 7.300 1.442 -0.458 0.00 0.00 +0.119 A ATOM 31 N LIG 1 7.090 0.195 -0.909 0.00 0.00 -0.239 NA ATOM 32 C LIG 1 5.814 -0.272 -0.889 0.00 0.00 +0.136 A ATOM 33 C LIG 1 4.697 0.438 -0.445 0.00 0.00 +0.055 A ATOM 34 C LIG 1 4.957 1.734 -0.001 0.00 0.00 +0.028 A ATOM 35 C LIG 1 6.260 2.241 -0.009 0.00 0.00 +0.045 A BRANCH 30 37 ATOM 36 C LIG 1 9.148 2.339 0.766 0.00 0.00 +0.127 C ATOM 37 N LIG 1 8.620 1.887 -0.509 0.00 0.00 -0.332 N ATOM 38 H LIG 1 9.137 1.083 -0.866 0.00 0.00 +0.147 HD ENDBRANCH 30 37 ENDBRANCH 1 33 TORSDOF 4