REMARK Name = BDB019364 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.337 -1.231 2.610 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -0.840 -0.497 1.437 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.664 0.605 1.570 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -1.889 1.079 2.685 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -0.498 -1.201 0.202 0.00 0.00 +0.140 C ATOM 6 C LIG 1 0.377 -2.380 0.643 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.111 -2.644 2.068 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.315 0.596 2.810 0.00 0.00 -0.310 N ATOM 9 H LIG 1 0.730 1.042 2.119 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.991 -0.687 3.188 0.00 0.00 +0.234 C ATOM 11 O LIG 1 1.685 -1.350 3.958 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.617 1.162 3.064 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 5.160 0.261 -0.322 0.00 0.00 -0.010 A ATOM 14 C LIG 1 5.106 -0.604 0.778 0.00 0.00 +0.009 A ATOM 15 C LIG 1 4.297 -0.301 1.877 0.00 0.00 +0.006 A ATOM 16 C LIG 1 3.534 0.875 1.901 0.00 0.00 -0.030 A ATOM 17 C LIG 1 3.585 1.738 0.797 0.00 0.00 +0.006 A ATOM 18 C LIG 1 4.397 1.436 -0.301 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 7.734 1.864 -1.420 0.00 0.00 +0.067 C ATOM 20 C LIG 1 7.105 0.639 -1.982 0.00 0.00 +0.053 A ATOM 21 C LIG 1 6.006 -0.041 -1.475 0.00 0.00 +0.042 A ATOM 22 S LIG 1 5.669 -1.409 -2.460 0.00 0.00 -0.075 S ATOM 23 C LIG 1 6.980 -0.984 -3.475 0.00 0.00 +0.156 A ATOM 24 N LIG 1 7.654 0.091 -3.134 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 0.175 -3.519 -0.176 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 0.760 -4.225 0.156 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -2.256 1.229 0.278 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 -3.227 0.346 -0.377 0.00 0.00 -0.281 N ATOM 29 C LIG 1 -3.274 0.154 -1.747 0.00 0.00 +0.248 C ATOM 30 O LIG 1 -2.568 0.652 -2.601 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 -4.351 -0.808 -1.999 0.00 0.00 +0.043 A ATOM 32 C LIG 1 -4.905 -1.177 -0.773 0.00 0.00 -0.001 A ATOM 33 C LIG 1 -5.947 -2.090 -0.731 0.00 0.00 +0.057 A ATOM 34 C LIG 1 -6.415 -2.620 -1.945 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -5.841 -2.234 -3.174 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -4.794 -1.313 -3.208 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -4.206 -0.464 0.340 0.00 0.00 +0.146 C BRANCH 33 38 ATOM 38 C LIG 1 -6.535 -2.486 0.513 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -6.997 -2.788 1.533 0.00 0.00 -0.191 NA ENDBRANCH 33 38 ENDBRANCH 27 28 BRANCH 27 40 ATOM 40 C LIG 1 -2.773 2.680 0.499 0.00 0.00 +0.012 C ATOM 41 C LIG 1 -2.852 3.458 -0.821 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -4.118 2.780 1.222 0.00 0.00 +0.009 C ENDBRANCH 27 40 ENDBRANCH 3 27 TORSDOF 9