REMARK Name = BDB037798 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.115 2.062 -2.036 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.675 1.102 -1.175 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -1.371 -0.251 -1.222 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -2.083 -0.854 -0.154 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.815 0.070 0.489 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 -0.488 -0.798 -2.302 0.00 0.00 +0.057 C ATOM 7 C LIG 1 0.579 0.272 -2.623 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.606 1.230 -0.166 0.00 0.00 -0.246 N ATOM 9 C LIG 1 -0.088 1.633 -2.913 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.357 2.359 -3.807 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.066 -2.251 0.312 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.294 -2.875 0.472 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -4.597 -2.339 0.200 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -5.614 -3.296 0.768 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -4.851 -4.415 1.435 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -5.531 -1.885 1.280 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -3.389 -4.264 0.943 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -1.015 -2.835 0.574 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -3.113 -5.220 -0.151 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -2.930 -5.977 -1.013 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -3.317 2.396 0.345 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -2.531 3.072 1.478 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -3.445 3.888 2.385 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -4.538 4.397 1.627 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -5.453 3.372 1.232 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -4.749 2.085 0.810 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 1.558 0.470 -1.544 0.00 0.00 -0.303 N ATOM 28 H LIG 1 1.252 0.960 -0.712 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 2.816 -0.081 -1.585 0.00 0.00 +0.214 C ATOM 30 O LIG 1 3.237 -0.743 -2.524 0.00 0.00 -0.276 OA BRANCH 29 31 ATOM 31 C LIG 1 3.634 0.222 -0.345 0.00 0.00 +0.104 C BRANCH 31 32 ATOM 32 C LIG 1 4.990 -0.490 -0.361 0.00 0.00 +0.036 C ATOM 33 C LIG 1 5.859 -0.071 0.795 0.00 0.00 -0.029 A ATOM 34 C LIG 1 6.197 -1.132 1.623 0.00 0.00 +0.021 A ATOM 35 C LIG 1 6.986 -0.986 2.749 0.00 0.00 +0.015 A ATOM 36 C LIG 1 7.460 0.295 3.051 0.00 0.00 +0.046 A ATOM 37 C LIG 1 7.141 1.386 2.224 0.00 0.00 +0.120 A ATOM 38 C LIG 1 5.598 -2.346 1.092 0.00 0.00 +0.164 C ATOM 39 O LIG 1 5.702 -3.441 1.617 0.00 0.00 -0.292 OA ATOM 40 C LIG 1 6.337 1.199 1.090 0.00 0.00 +0.050 A ATOM 41 C LIG 1 4.855 -2.026 -0.181 0.00 0.00 +0.088 C BRANCH 37 42 ATOM 42 O LIG 1 7.549 2.679 2.416 0.00 0.00 -0.495 OA ATOM 43 C LIG 1 8.415 2.925 3.517 0.00 0.00 +0.277 C ENDBRANCH 37 42 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 44 ATOM 44 C LIG 1 0.134 -2.154 -2.084 0.00 0.00 -0.001 C ATOM 45 C LIG 1 0.648 -2.945 -3.264 0.00 0.00 +0.004 C ATOM 46 C LIG 1 -0.572 -3.415 -2.528 0.00 0.00 +0.004 C ENDBRANCH 6 44 BRANCH 1 48 ATOM 47 C LIG 1 -2.761 3.523 -3.163 0.00 0.00 +0.025 C ATOM 48 C LIG 1 -1.569 3.437 -2.222 0.00 0.00 +0.112 C ENDBRANCH 1 48 TORSDOF 9