REMARK Name = BDB011246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.125 -0.662 0.588 0.00 0.00 +0.057 A ATOM 2 N LIG 1 1.050 -0.508 -0.303 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.087 -0.453 0.449 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.553 -0.314 0.236 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.043 -0.486 1.653 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -0.963 -0.633 2.567 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -0.967 -0.792 3.775 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.228 -0.618 1.765 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.610 -0.739 1.880 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.400 -0.544 1.990 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.373 -0.708 1.072 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -5.720 -0.774 1.396 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.684 -0.964 0.321 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.181 -0.688 2.712 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.367 -0.768 3.023 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -5.114 -0.484 3.740 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -5.590 -0.316 5.387 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -3.825 -0.420 3.377 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -1.960 1.029 -0.352 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -1.631 2.240 0.283 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -2.021 3.465 -0.264 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.747 3.493 -1.451 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.226 5.000 -2.128 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.087 2.306 -2.096 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.696 1.081 -1.550 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 29 ATOM 26 C LIG 1 6.130 -1.044 -0.517 0.00 0.00 +0.321 A ATOM 27 N LIG 1 5.609 0.187 -0.572 0.00 0.00 -0.159 NA ATOM 28 C LIG 1 4.318 0.302 -0.201 0.00 0.00 +0.230 A ATOM 29 C LIG 1 3.530 -0.767 0.196 0.00 0.00 +0.078 A ATOM 30 C LIG 1 4.186 -1.982 0.218 0.00 0.00 +0.131 A ATOM 31 N LIG 1 5.475 -2.153 -0.137 0.00 0.00 -0.202 NA BRANCH 26 33 ATOM 32 C LIG 1 7.993 -2.429 -0.771 0.00 0.00 +0.280 C ATOM 33 O LIG 1 7.449 -1.123 -0.906 0.00 0.00 -0.466 OA ENDBRANCH 26 33 BRANCH 28 34 ATOM 34 O LIG 1 3.730 1.554 -0.223 0.00 0.00 -0.479 OA ATOM 35 C LIG 1 4.633 2.603 -0.559 0.00 0.00 +0.279 C ENDBRANCH 28 34 ENDBRANCH 1 29 BRANCH 2 36 ATOM 36 C LIG 1 1.171 -0.496 -1.764 0.00 0.00 +0.081 C ATOM 37 C LIG 1 0.240 -1.495 -2.452 0.00 0.00 +0.030 C ATOM 38 C LIG 1 1.038 0.903 -2.358 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6