REMARK Name = BDB049451 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.583 -0.290 -1.722 0.00 0.00 -0.264 N ATOM 2 C LIG 1 -2.373 -0.898 -1.222 0.00 0.00 +0.082 A ATOM 3 C LIG 1 -2.142 -2.260 -1.524 0.00 0.00 -0.020 A ATOM 4 C LIG 1 -1.006 -2.946 -1.039 0.00 0.00 +0.029 A ATOM 5 C LIG 1 -0.075 -2.322 -0.213 0.00 0.00 +0.036 A ATOM 6 N LIG 1 1.075 -3.028 0.181 0.00 0.00 -0.299 N ATOM 7 H LIG 1 0.924 -4.013 0.412 0.00 0.00 +0.154 HD ATOM 8 C LIG 1 2.291 -2.538 0.647 0.00 0.00 +0.130 A ATOM 9 N LIG 1 3.088 -3.405 1.424 0.00 0.00 -0.199 N ATOM 10 C LIG 1 4.346 -3.007 1.890 0.00 0.00 +0.178 A ATOM 11 N LIG 1 4.839 -1.745 1.681 0.00 0.00 -0.211 NA ATOM 12 C LIG 1 4.096 -0.909 0.996 0.00 0.00 +0.127 A ATOM 13 N LIG 1 4.524 0.405 0.868 0.00 0.00 -0.307 N ATOM 14 C LIG 1 3.599 1.519 0.631 0.00 0.00 +0.138 C ATOM 15 C LIG 1 4.058 2.096 -0.705 0.00 0.00 +0.138 C ATOM 16 C LIG 1 5.569 2.065 -0.497 0.00 0.00 +0.058 C ATOM 17 O LIG 1 3.604 3.420 -0.949 0.00 0.00 -0.371 OA ATOM 18 C LIG 1 2.273 3.487 -1.465 0.00 0.00 +0.187 C ATOM 19 C LIG 1 1.288 3.628 -0.344 0.00 0.00 -0.000 C ATOM 20 C LIG 1 0.156 2.925 -0.147 0.00 0.00 +0.011 C ATOM 21 C LIG 1 -0.371 1.795 -0.985 0.00 0.00 +0.256 C ATOM 22 O LIG 1 -1.361 1.091 -0.207 0.00 0.00 -0.486 OA ATOM 23 C LIG 1 5.802 0.696 0.164 0.00 0.00 +0.103 C ATOM 24 C LIG 1 4.854 -4.101 2.556 0.00 0.00 +0.105 A ATOM 25 CL LIG 1 6.342 -4.254 3.349 0.00 0.00 -0.078 Cl ATOM 26 C LIG 1 3.869 -5.094 2.458 0.00 0.00 +0.157 A ATOM 27 N LIG 1 2.792 -4.693 1.778 0.00 0.00 -0.170 NA ATOM 28 C LIG 1 2.809 -1.334 0.357 0.00 0.00 +0.087 A ATOM 29 C LIG 1 -0.294 -0.976 0.073 0.00 0.00 +0.070 A ATOM 30 C LIG 1 -3.059 -2.993 -2.462 0.00 0.00 +0.046 C ATOM 31 C LIG 1 -4.474 -2.535 -2.249 0.00 0.00 +0.101 C ATOM 32 C LIG 1 -1.369 -0.254 -0.480 0.00 0.00 +0.144 A ATOM 33 C LIG 1 -4.566 -1.040 -2.384 0.00 0.00 +0.220 C ATOM 34 O LIG 1 -5.521 -0.543 -2.985 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 35 ATOM 35 C LIG 1 -3.938 1.108 -1.490 0.00 0.00 +0.149 C BRANCH 35 40 ATOM 36 C LIG 1 -7.624 1.829 2.988 0.00 0.00 +0.044 C ATOM 37 C LIG 1 -6.679 1.619 1.843 0.00 0.00 -0.050 A ATOM 38 C LIG 1 -5.307 1.479 2.073 0.00 0.00 +0.003 A ATOM 39 C LIG 1 -4.420 1.312 1.004 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -4.883 1.296 -0.317 0.00 0.00 -0.030 A ATOM 41 C LIG 1 -6.260 1.448 -0.540 0.00 0.00 +0.005 A ATOM 42 C LIG 1 -7.147 1.614 0.527 0.00 0.00 +0.003 A ENDBRANCH 35 40 ENDBRANCH 1 35 BRANCH 23 43 ATOM 43 C LIG 1 6.989 0.719 1.133 0.00 0.00 +0.178 C BRANCH 43 44 ATOM 44 O LIG 1 7.383 -0.600 1.499 0.00 0.00 -0.393 OA ATOM 45 H LIG 1 6.564 -1.065 1.785 0.00 0.00 +0.209 HD ENDBRANCH 43 44 ENDBRANCH 23 43 TORSDOF 4