REMARK Name = BDB019416 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.083 -0.720 -2.008 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.224 -0.054 -1.952 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.995 -0.117 -0.811 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -1.561 -0.720 0.178 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -1.578 0.497 -3.252 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.362 0.257 -4.153 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.335 -0.929 -3.496 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.086 0.152 0.038 0.00 0.00 -0.310 N ATOM 9 H LIG 1 0.246 -0.258 0.451 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 1.130 0.195 -1.341 0.00 0.00 +0.234 C ATOM 11 O LIG 1 1.878 0.935 -1.976 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.847 1.065 0.855 0.00 0.00 +0.139 C BRANCH 12 17 ATOM 13 C LIG 1 5.901 -0.326 1.542 0.00 0.00 +0.026 A ATOM 14 C LIG 1 5.649 0.875 0.870 0.00 0.00 +0.132 A ATOM 15 F LIG 1 6.665 1.639 0.440 0.00 0.00 -0.205 F ATOM 16 C LIG 1 4.348 1.323 0.639 0.00 0.00 +0.044 A ATOM 17 C LIG 1 3.253 0.574 1.088 0.00 0.00 -0.028 A ATOM 18 C LIG 1 3.494 -0.634 1.759 0.00 0.00 +0.006 A ATOM 19 C LIG 1 4.802 -1.080 1.979 0.00 0.00 +0.012 A BRANCH 13 22 ATOM 20 C LIG 1 8.315 -0.783 -0.584 0.00 0.00 +0.067 C ATOM 21 C LIG 1 8.329 -0.972 0.891 0.00 0.00 +0.053 A ATOM 22 C LIG 1 7.272 -0.784 1.775 0.00 0.00 +0.044 A ATOM 23 S LIG 1 7.796 -1.155 3.376 0.00 0.00 -0.075 S ATOM 24 C LIG 1 9.352 -1.527 2.771 0.00 0.00 +0.156 A ATOM 25 N LIG 1 9.516 -1.401 1.474 0.00 0.00 -0.252 NA ENDBRANCH 13 22 ENDBRANCH 12 17 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 26 ATOM 26 O LIG 1 -0.744 -0.081 -5.478 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -0.919 0.747 -5.955 0.00 0.00 +0.210 HD ENDBRANCH 6 26 BRANCH 3 28 ATOM 28 C LIG 1 -3.377 0.595 -0.801 0.00 0.00 +0.165 C BRANCH 28 29 ATOM 29 N LIG 1 -4.235 -0.006 0.231 0.00 0.00 -0.281 N ATOM 30 C LIG 1 -4.142 0.198 1.600 0.00 0.00 +0.248 C ATOM 31 O LIG 1 -3.463 0.991 2.220 0.00 0.00 -0.270 OA ATOM 32 C LIG 1 -5.063 -0.751 2.236 0.00 0.00 +0.042 A ATOM 33 C LIG 1 -5.625 -1.546 1.240 0.00 0.00 -0.018 A ATOM 34 C LIG 1 -6.543 -2.528 1.565 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -6.886 -2.690 2.914 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.308 -1.881 3.911 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -5.380 -0.895 3.575 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -5.074 -1.154 -0.086 0.00 0.00 +0.144 C ENDBRANCH 28 29 BRANCH 28 39 ATOM 39 C LIG 1 -3.319 2.149 -0.817 0.00 0.00 +0.012 C ATOM 40 C LIG 1 -2.189 2.784 -0.004 0.00 0.00 +0.009 C ATOM 41 C LIG 1 -4.661 2.803 -0.472 0.00 0.00 +0.009 C ENDBRANCH 28 39 ENDBRANCH 3 28 TORSDOF 8