REMARK Name = BDB013569 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.160 -0.312 0.282 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.224 -0.385 0.490 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -0.957 -1.545 0.181 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.270 -2.692 -0.259 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -0.985 -3.961 -0.633 0.00 0.00 +0.044 C ATOM 6 C LIG 1 1.123 -2.633 -0.419 0.00 0.00 +0.004 A ATOM 7 C LIG 1 1.828 -1.455 -0.168 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 1.853 1.042 0.412 0.00 0.00 +0.060 C BRANCH 8 15 ATOM 9 C LIG 1 5.725 1.293 0.697 0.00 0.00 +0.147 A ATOM 10 C LIG 1 5.859 0.797 1.996 0.00 0.00 +0.130 A ATOM 11 C LIG 1 4.783 0.387 2.769 0.00 0.00 +0.117 A ATOM 12 N LIG 1 5.226 -0.050 3.988 0.00 0.00 -0.129 NA ATOM 13 N LIG 1 6.547 0.070 4.013 0.00 0.00 -0.065 NA ATOM 14 C LIG 1 3.486 0.465 2.245 0.00 0.00 +0.036 A ATOM 15 C LIG 1 3.288 0.968 0.940 0.00 0.00 -0.034 A ATOM 16 N LIG 1 6.927 0.573 2.822 0.00 0.00 -0.243 N ATOM 17 C LIG 1 8.320 0.810 2.549 0.00 0.00 +0.175 C ATOM 18 C LIG 1 4.411 1.383 0.201 0.00 0.00 +0.052 A BRANCH 9 20 ATOM 19 C LIG 1 6.726 1.826 -1.386 0.00 0.00 +0.277 C ATOM 20 O LIG 1 6.855 1.665 0.025 0.00 0.00 -0.493 OA ENDBRANCH 9 20 ENDBRANCH 8 15 BRANCH 8 21 ATOM 21 C LIG 1 1.564 1.904 -0.837 0.00 0.00 +0.133 C BRANCH 21 22 ATOM 22 C LIG 1 1.876 1.250 -2.164 0.00 0.00 +0.306 C ATOM 23 O LIG 1 2.985 1.273 -2.682 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 0.827 0.654 -2.765 0.00 0.00 -0.481 OA ATOM 25 H LIG 1 -0.030 0.649 -2.270 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 8 21 ENDBRANCH 1 8 BRANCH 3 26 ATOM 26 C LIG 1 -2.467 -1.468 0.242 0.00 0.00 +0.144 C BRANCH 26 27 ATOM 27 N LIG 1 -3.101 -1.384 -1.090 0.00 0.00 -0.172 NA ATOM 28 S LIG 1 -3.053 0.075 -1.943 0.00 0.00 +0.061 S ATOM 29 O LIG 1 -3.667 -0.113 -3.239 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 -1.715 0.634 -1.845 0.00 0.00 -0.153 OA ATOM 31 C LIG 1 -4.139 1.115 -0.988 0.00 0.00 +0.109 A ATOM 32 C LIG 1 -5.480 0.758 -0.773 0.00 0.00 -0.021 A ATOM 33 C LIG 1 -6.275 1.620 0.004 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -5.750 2.794 0.548 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.420 3.134 0.323 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -6.109 -0.492 -1.339 0.00 0.00 +0.041 C ATOM 37 C LIG 1 -5.599 -1.823 -0.761 0.00 0.00 +0.006 C ATOM 38 C LIG 1 -5.684 -1.879 0.766 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -3.613 2.298 -0.446 0.00 0.00 +0.029 A ATOM 40 C LIG 1 -4.247 -2.285 -1.322 0.00 0.00 +0.113 C ENDBRANCH 26 27 ENDBRANCH 3 26 TORSDOF 8