REMARK Name = BDB019432 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.819 -0.076 -0.874 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -1.796 -1.489 -0.942 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.863 -2.166 -0.013 0.00 0.00 +0.164 C ATOM 4 C LIG 1 0.449 -2.144 -0.785 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -0.009 -2.424 -2.222 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -1.496 -2.019 -2.265 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -0.909 0.562 -0.348 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.985 -1.666 1.450 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -0.007 -1.849 2.375 0.00 0.00 -0.310 N ATOM 10 H LIG 1 -0.243 -1.430 3.264 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -2.042 -1.179 1.871 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 1.263 -2.531 2.295 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 2.417 -1.670 1.837 0.00 0.00 -0.030 A ATOM 14 C LIG 1 3.650 -2.286 1.573 0.00 0.00 +0.006 A ATOM 15 C LIG 1 4.748 -1.537 1.137 0.00 0.00 +0.009 A ATOM 16 C LIG 1 4.631 -0.158 0.942 0.00 0.00 -0.010 A ATOM 17 C LIG 1 3.409 0.464 1.214 0.00 0.00 +0.009 A ATOM 18 C LIG 1 2.319 -0.282 1.675 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 5.771 0.616 0.467 0.00 0.00 +0.042 A ATOM 20 C LIG 1 6.914 1.034 1.135 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.243 0.799 2.565 0.00 0.00 +0.067 C ATOM 22 N LIG 1 7.813 1.755 0.366 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 7.347 1.871 -0.856 0.00 0.00 +0.156 A ATOM 24 S LIG 1 5.833 1.129 -1.170 0.00 0.00 -0.075 S ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 0.123 -3.817 -2.496 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 1.077 -4.007 -2.564 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -3.117 0.582 -1.428 0.00 0.00 +0.165 C BRANCH 27 30 ATOM 28 C LIG 1 -4.497 2.289 1.518 0.00 0.00 +0.119 C ATOM 29 C LIG 1 -4.459 1.087 0.641 0.00 0.00 +0.182 C ATOM 30 N LIG 1 -3.624 1.545 -0.443 0.00 0.00 -0.279 N ATOM 31 C LIG 1 -3.126 2.809 -0.188 0.00 0.00 +0.244 C ATOM 32 O LIG 1 -2.333 3.474 -0.826 0.00 0.00 -0.270 OA ATOM 33 C LIG 1 -3.748 3.290 1.051 0.00 0.00 +0.110 C BRANCH 28 35 ATOM 34 C LIG 1 -5.434 1.132 3.337 0.00 0.00 +0.276 C ATOM 35 O LIG 1 -5.229 2.376 2.674 0.00 0.00 -0.498 OA ENDBRANCH 28 35 ENDBRANCH 27 30 BRANCH 27 36 ATOM 36 C LIG 1 -3.050 1.056 -2.903 0.00 0.00 +0.012 C ATOM 37 C LIG 1 -1.754 1.741 -3.330 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -4.262 1.905 -3.305 0.00 0.00 +0.009 C ENDBRANCH 27 36 ENDBRANCH 1 27 TORSDOF 9