REMARK Name = BDB058622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.938 1.826 1.441 0.00 0.00 +0.173 A ATOM 2 N LIG 1 0.681 2.346 1.708 0.00 0.00 -0.287 N ATOM 3 C LIG 1 -0.412 1.488 1.844 0.00 0.00 +0.262 A ATOM 4 O LIG 1 -1.531 1.836 2.215 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -0.181 0.066 1.545 0.00 0.00 +0.067 A ATOM 6 C LIG 1 1.114 -0.327 1.250 0.00 0.00 +0.079 A ATOM 7 C LIG 1 1.349 -1.668 0.968 0.00 0.00 +0.030 A ATOM 8 C LIG 1 0.297 -2.597 0.970 0.00 0.00 +0.025 A ATOM 9 C LIG 1 -1.020 -2.215 1.262 0.00 0.00 +0.031 A ATOM 10 C LIG 1 -1.236 -0.859 1.556 0.00 0.00 +0.038 A ATOM 11 N LIG 1 2.184 0.573 1.226 0.00 0.00 -0.223 NA ENDROOT BRANCH 9 12 ATOM 12 N LIG 1 -2.099 -3.102 1.263 0.00 0.00 -0.325 N ATOM 13 C LIG 1 -2.014 -4.411 0.586 0.00 0.00 +0.133 C ATOM 14 C LIG 1 -1.911 -5.536 1.625 0.00 0.00 +0.178 C ATOM 15 O LIG 1 -3.055 -5.617 2.490 0.00 0.00 -0.377 OA ATOM 16 C LIG 1 -3.771 -4.375 2.608 0.00 0.00 +0.178 C ATOM 17 C LIG 1 -2.869 -3.130 2.534 0.00 0.00 +0.133 C ENDBRANCH 9 12 BRANCH 1 18 ATOM 18 S LIG 1 3.309 2.920 1.428 0.00 0.00 -0.078 S BRANCH 18 19 ATOM 19 C LIG 1 4.307 2.210 0.093 0.00 0.00 +0.173 C BRANCH 19 21 ATOM 20 O LIG 1 3.314 3.139 -1.904 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 3.523 2.149 -1.207 0.00 0.00 +0.224 C ATOM 22 N LIG 1 3.066 0.894 -1.528 0.00 0.00 -0.308 N ATOM 23 H LIG 1 3.017 0.210 -0.775 0.00 0.00 +0.149 HD BRANCH 22 24 ATOM 24 C LIG 1 2.208 0.670 -2.666 0.00 0.00 +0.178 C BRANCH 24 25 ATOM 25 C LIG 1 1.839 -0.767 -2.733 0.00 0.00 +0.122 A ATOM 26 O LIG 1 2.828 -1.679 -2.467 0.00 0.00 -0.466 OA ATOM 27 C LIG 1 2.267 -2.913 -2.574 0.00 0.00 +0.195 A ATOM 28 C LIG 1 0.933 -2.812 -2.902 0.00 0.00 +0.041 A ATOM 29 C LIG 1 0.654 -1.425 -3.007 0.00 0.00 +0.046 A ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 1 18 BRANCH 2 30 ATOM 30 C LIG 1 0.402 3.783 1.883 0.00 0.00 +0.132 C BRANCH 30 31 ATOM 31 C LIG 1 0.367 4.584 0.567 0.00 0.00 +0.057 C BRANCH 31 32 ATOM 32 C LIG 1 -0.583 4.090 -0.499 0.00 0.00 -0.046 A ATOM 33 C LIG 1 -0.118 3.909 -1.811 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -0.976 3.472 -2.822 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -2.314 3.220 -2.536 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -2.795 3.413 -1.242 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -1.937 3.854 -0.232 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 9