REMARK Name = BDB048425 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.189 -0.107 -0.642 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -1.004 -0.453 -1.286 0.00 0.00 +0.050 A ATOM 3 C LIG 1 -2.212 0.190 -0.976 0.00 0.00 -0.030 A ATOM 4 C LIG 1 -2.194 1.220 -0.025 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -1.008 1.572 0.618 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.181 0.906 0.315 0.00 0.00 +0.045 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.281 -0.828 -1.042 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 2.531 -0.514 -0.422 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 3.600 -1.420 -1.027 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 5.486 -3.587 0.733 0.00 0.00 +0.088 C ATOM 11 C LIG 1 5.658 -2.174 0.355 0.00 0.00 +0.126 A ATOM 12 C LIG 1 4.916 -1.259 -0.361 0.00 0.00 +0.086 A ATOM 13 N LIG 1 5.584 -0.056 -0.398 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 6.697 -0.277 0.278 0.00 0.00 +0.228 A ATOM 15 O LIG 1 6.803 -1.553 0.768 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 7.798 0.637 0.569 0.00 0.00 +0.037 A ATOM 17 C LIG 1 8.913 0.243 1.324 0.00 0.00 +0.013 A ATOM 18 C LIG 1 9.951 1.141 1.587 0.00 0.00 +0.001 A ATOM 19 C LIG 1 9.888 2.445 1.099 0.00 0.00 +0.000 A ATOM 20 C LIG 1 8.788 2.852 0.348 0.00 0.00 +0.001 A ATOM 21 C LIG 1 7.751 1.954 0.085 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 C LIG 1 -3.506 -0.189 -1.669 0.00 0.00 +0.120 C BRANCH 22 23 ATOM 23 N LIG 1 -4.238 -1.359 -1.145 0.00 0.00 -0.283 NA BRANCH 23 24 ATOM 24 C LIG 1 -4.575 -1.279 0.279 0.00 0.00 +0.138 C BRANCH 24 25 ATOM 25 C LIG 1 -5.526 -0.169 0.587 0.00 0.00 +0.031 A ATOM 26 N LIG 1 -5.354 0.643 1.683 0.00 0.00 -0.357 N ATOM 27 H LIG 1 -4.593 0.575 2.344 0.00 0.00 +0.166 HD ATOM 28 C LIG 1 -6.355 1.586 1.749 0.00 0.00 +0.047 A ATOM 29 C LIG 1 -7.208 1.353 0.672 0.00 0.00 -0.000 A ATOM 30 C LIG 1 -8.332 2.185 0.505 0.00 0.00 +0.010 A ATOM 31 C LIG 1 -8.560 3.220 1.421 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -7.689 3.429 2.488 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -6.568 2.615 2.674 0.00 0.00 +0.026 A ATOM 34 C LIG 1 -6.684 0.244 -0.044 0.00 0.00 +0.032 A ENDBRANCH 24 25 ENDBRANCH 23 24 BRANCH 23 35 ATOM 35 C LIG 1 -3.590 -2.652 -1.439 0.00 0.00 +0.206 C BRANCH 35 36 ATOM 36 C LIG 1 -3.500 -2.918 -2.932 0.00 0.00 +0.319 C ATOM 37 O LIG 1 -2.492 -2.842 -3.618 0.00 0.00 -0.250 OA BRANCH 36 38 ATOM 38 O LIG 1 -4.682 -3.247 -3.492 0.00 0.00 -0.480 OA ATOM 39 H LIG 1 -4.480 -3.331 -4.446 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 23 35 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 12