REMARK Name = BDB056993 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.003 -0.116 -0.960 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.271 0.202 -0.328 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.153 -0.797 0.007 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -1.891 -1.981 -0.240 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -1.515 1.638 -0.331 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.182 2.259 -0.753 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.424 1.180 -1.650 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 2.107 -1.249 -0.433 0.00 0.00 -0.310 N ATOM 9 H LIG 1 2.133 -1.454 -1.422 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 1.060 -0.518 0.088 0.00 0.00 +0.234 C ATOM 11 O LIG 1 1.019 -0.147 1.259 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 3.268 -1.589 0.356 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 6.413 1.280 -0.390 0.00 0.00 -0.010 A ATOM 14 C LIG 1 6.362 0.085 -1.117 0.00 0.00 +0.009 A ATOM 15 C LIG 1 5.351 -0.849 -0.873 0.00 0.00 +0.006 A ATOM 16 C LIG 1 4.380 -0.603 0.107 0.00 0.00 -0.030 A ATOM 17 C LIG 1 4.429 0.600 0.827 0.00 0.00 +0.006 A ATOM 18 C LIG 1 5.441 1.531 0.585 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 9.313 1.468 0.988 0.00 0.00 +0.067 C ATOM 20 C LIG 1 8.736 2.348 -0.062 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.477 2.243 -0.635 0.00 0.00 +0.042 A ATOM 22 S LIG 1 7.254 3.492 -1.790 0.00 0.00 -0.075 S ATOM 23 C LIG 1 8.829 4.067 -1.446 0.00 0.00 +0.156 A ATOM 24 N LIG 1 9.506 3.401 -0.537 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 -0.357 3.469 -1.467 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 0.526 3.825 -1.662 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -3.483 -0.414 0.708 0.00 0.00 +0.164 C BRANCH 27 28 ATOM 28 C LIG 1 -3.455 -0.629 2.255 0.00 0.00 -0.011 C ATOM 29 C LIG 1 -3.063 -2.065 2.654 0.00 0.00 +0.013 C ATOM 30 C LIG 1 -2.462 0.343 2.921 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -4.854 -0.333 2.838 0.00 0.00 +0.013 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 N LIG 1 -4.503 -1.248 0.061 0.00 0.00 -0.303 N ATOM 33 H LIG 1 -4.360 -2.249 0.132 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -5.172 -0.809 -1.065 0.00 0.00 +0.217 C ATOM 35 O LIG 1 -5.098 0.358 -1.450 0.00 0.00 -0.275 OA BRANCH 34 36 ATOM 36 C LIG 1 -5.978 -1.932 -1.770 0.00 0.00 +0.075 C ATOM 37 C LIG 1 -6.977 -1.521 -2.887 0.00 0.00 +0.013 C ATOM 38 C LIG 1 -7.900 -2.648 -2.386 0.00 0.00 +0.001 C ATOM 39 C LIG 1 -7.212 -2.506 -1.017 0.00 0.00 +0.013 C ENDBRANCH 34 36 ENDBRANCH 27 32 ENDBRANCH 3 27 TORSDOF 9