REMARK Name = BDB006618 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.395 0.776 -0.494 0.00 0.00 -0.229 N ATOM 2 C LIG 1 -1.755 -0.318 0.131 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.407 -0.071 -0.049 0.00 0.00 +0.031 A ATOM 4 C LIG 1 0.965 -0.614 0.147 0.00 0.00 +0.146 C ATOM 5 N LIG 1 1.810 0.447 -0.482 0.00 0.00 -0.254 N ATOM 6 C LIG 1 1.043 1.564 -0.908 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.397 2.614 -1.417 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.326 1.183 -0.635 0.00 0.00 +0.154 A ATOM 9 N LIG 1 -1.502 1.772 -0.792 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.226 0.313 -0.632 0.00 0.00 +0.039 A ATOM 11 C LIG 1 4.016 1.381 -1.096 0.00 0.00 +0.037 A ATOM 12 C LIG 1 5.409 1.224 -1.230 0.00 0.00 +0.046 A ATOM 13 C LIG 1 5.981 0.012 -0.901 0.00 0.00 +0.170 A ATOM 14 O LIG 1 7.325 0.083 -1.104 0.00 0.00 -0.354 OA ATOM 15 N LIG 1 7.661 1.344 -1.571 0.00 0.00 -0.082 NA ATOM 16 C LIG 1 5.270 -1.092 -0.438 0.00 0.00 -0.003 A ATOM 17 C LIG 1 5.897 -2.404 -0.086 0.00 0.00 +0.048 C ATOM 18 C LIG 1 6.507 2.022 -1.642 0.00 0.00 +0.088 A ATOM 19 C LIG 1 6.489 3.426 -2.111 0.00 0.00 +0.070 C ATOM 20 C LIG 1 3.874 -0.900 -0.320 0.00 0.00 +0.030 A ENDBRANCH 5 10 BRANCH 4 21 ATOM 21 C LIG 1 1.194 -0.755 1.641 0.00 0.00 -0.022 A ATOM 22 C LIG 1 1.398 -2.036 2.191 0.00 0.00 +0.007 A ATOM 23 C LIG 1 1.639 -2.202 3.557 0.00 0.00 +0.020 A ATOM 24 C LIG 1 1.684 -1.090 4.393 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 1.978 -1.296 6.075 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 1.494 0.187 3.874 0.00 0.00 +0.020 A ATOM 27 C LIG 1 1.254 0.354 2.507 0.00 0.00 +0.007 A ENDBRANCH 4 21 BRANCH 1 31 ATOM 28 C LIG 1 -6.320 1.538 -1.434 0.00 0.00 +0.321 A ATOM 29 N LIG 1 -5.905 0.274 -1.579 0.00 0.00 -0.158 NA ATOM 30 C LIG 1 -4.612 0.026 -1.292 0.00 0.00 +0.247 A ATOM 31 C LIG 1 -3.747 0.992 -0.823 0.00 0.00 +0.145 A ATOM 32 C LIG 1 -4.266 2.269 -0.765 0.00 0.00 +0.149 A ATOM 33 N LIG 1 -5.552 2.566 -1.046 0.00 0.00 -0.201 NA BRANCH 28 35 ATOM 34 C LIG 1 -8.042 3.103 -1.615 0.00 0.00 +0.280 C ATOM 35 O LIG 1 -7.650 1.742 -1.729 0.00 0.00 -0.466 OA ENDBRANCH 28 35 BRANCH 30 36 ATOM 36 O LIG 1 -4.109 -1.220 -1.609 0.00 0.00 -0.478 OA ATOM 37 C LIG 1 -5.087 -2.125 -2.117 0.00 0.00 +0.279 C ENDBRANCH 30 36 ENDBRANCH 1 31 BRANCH 2 38 ATOM 38 C LIG 1 -2.480 -1.415 0.871 0.00 0.00 +0.032 C ATOM 39 C LIG 1 -2.353 -1.245 2.386 0.00 0.00 +0.014 C ATOM 40 C LIG 1 -2.016 -2.802 0.429 0.00 0.00 +0.014 C ENDBRANCH 2 38 TORSDOF 6