REMARK Name = BDB033312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.709 1.232 0.643 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -2.258 0.742 -0.634 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.902 0.405 0.015 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.208 1.420 -0.277 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.453 1.063 0.537 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.916 -0.305 0.247 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 0.863 -1.294 0.531 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.411 -1.012 -0.269 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.629 0.611 1.360 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.188 3.110 0.076 0.00 0.00 +0.280 A ATOM 11 C LIG 1 -3.189 2.544 0.875 0.00 0.00 +0.187 A ATOM 12 N LIG 1 -2.678 3.243 1.913 0.00 0.00 -0.214 NA ATOM 13 C LIG 1 -3.173 4.480 2.083 0.00 0.00 +0.247 A ATOM 14 N LIG 1 -4.102 5.075 1.308 0.00 0.00 -0.134 NA ATOM 15 N LIG 1 -4.623 4.376 0.279 0.00 0.00 -0.106 NA BRANCH 10 16 ATOM 16 O LIG 1 -4.731 2.369 -0.966 0.00 0.00 -0.434 OA BRANCH 16 18 ATOM 17 C LIG 1 -7.109 2.205 -0.514 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -6.033 2.670 -1.285 0.00 0.00 +0.143 A ATOM 19 C LIG 1 -6.272 3.396 -2.455 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -7.584 3.699 -2.821 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -8.642 3.271 -2.021 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -9.897 3.573 -2.376 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -8.420 2.529 -0.867 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.393 0.106 0.607 0.00 0.00 -0.290 N ATOM 25 C LIG 1 -6.893 1.413 0.710 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -7.173 1.956 1.775 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -5.107 -1.722 1.792 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -6.143 -0.600 1.885 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -7.434 -1.118 2.528 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -6.421 -0.659 -0.662 0.00 0.00 +0.180 C BRANCH 30 31 ATOM 31 C LIG 1 -7.703 -1.454 -0.903 0.00 0.00 +0.358 C ATOM 32 F LIG 1 -7.632 -2.654 -0.272 0.00 0.00 -0.208 F ATOM 33 F LIG 1 -7.814 -1.732 -2.229 0.00 0.00 -0.208 F ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 34 ATOM 34 C LIG 1 3.154 -0.588 1.008 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 3.882 -1.911 0.633 0.00 0.00 +0.132 C ATOM 36 O LIG 1 4.130 -2.054 -0.774 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 5.071 -1.116 -1.307 0.00 0.00 +0.180 C ATOM 38 C LIG 1 6.445 -1.294 -0.645 0.00 0.00 +0.102 C ATOM 39 C LIG 1 6.318 -1.207 0.879 0.00 0.00 +0.025 C ATOM 40 C LIG 1 5.192 -2.092 1.412 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 6.981 -2.644 -0.981 0.00 0.00 -0.185 NA ATOM 42 H LIG 1 6.234 -3.337 -1.092 0.00 0.00 +0.148 HD BRANCH 41 43 ATOM 43 S LIG 1 8.052 -2.742 -2.277 0.00 0.00 +0.062 S ATOM 44 O LIG 1 7.630 -1.806 -3.293 0.00 0.00 -0.153 OA ATOM 45 O LIG 1 8.262 -4.144 -2.551 0.00 0.00 -0.153 OA BRANCH 43 46 ATOM 46 C LIG 1 9.569 -2.167 -1.741 0.00 0.00 +0.142 A ATOM 47 C LIG 1 10.194 -0.971 -2.018 0.00 0.00 +0.136 A ATOM 48 N LIG 1 11.375 -1.011 -1.337 0.00 0.00 -0.273 N ATOM 49 C LIG 1 12.408 -0.005 -1.325 0.00 0.00 +0.172 C ATOM 50 N LIG 1 11.541 -2.139 -0.617 0.00 0.00 -0.178 NA ATOM 51 C LIG 1 10.438 -2.850 -0.880 0.00 0.00 +0.162 A ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 12