REMARK Name = BDB033199 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.000 0.229 0.339 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.952 0.639 -0.567 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.926 0.496 0.572 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.073 1.741 0.831 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.043 1.828 -0.214 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.888 0.625 -0.275 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.068 -0.573 -0.504 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.051 -0.762 0.524 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.147 0.378 1.497 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.971 -1.142 0.788 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.743 -0.970 0.152 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.204 -1.948 -0.612 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.890 -3.095 -0.713 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.041 -3.386 -0.095 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.554 -2.386 0.647 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -5.627 -0.240 1.587 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.332 1.438 -0.071 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.743 1.055 1.141 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.296 2.044 2.028 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -5.363 3.391 1.671 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -5.894 3.749 0.436 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -5.954 5.042 0.096 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.383 2.789 -0.439 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -8.249 0.051 -0.790 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -6.935 0.479 -1.010 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -6.250 0.158 -1.977 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -8.899 -0.840 -1.774 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -9.072 -0.168 -3.138 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -8.208 -2.199 -1.898 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -9.262 -0.553 1.394 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -9.085 0.514 0.325 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 2.800 0.530 0.883 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 3.959 -0.487 0.715 0.00 0.00 +0.132 C ATOM 34 O LIG 1 4.822 -0.059 -0.349 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 5.867 -0.994 -0.612 0.00 0.00 +0.180 C ATOM 36 C LIG 1 6.788 -1.148 0.607 0.00 0.00 +0.102 C ATOM 37 C LIG 1 5.961 -1.529 1.837 0.00 0.00 +0.025 C ATOM 38 C LIG 1 4.777 -0.579 2.010 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 7.804 -2.188 0.329 0.00 0.00 -0.185 NA ATOM 40 H LIG 1 7.507 -3.151 0.496 0.00 0.00 +0.148 HD BRANCH 39 41 ATOM 41 S LIG 1 9.367 -1.951 0.937 0.00 0.00 +0.060 S ATOM 42 O LIG 1 9.203 -1.510 2.307 0.00 0.00 -0.153 OA ATOM 43 O LIG 1 10.052 -3.196 0.654 0.00 0.00 -0.153 OA BRANCH 41 44 ATOM 44 C LIG 1 10.066 -0.684 -0.038 0.00 0.00 +0.122 A ATOM 45 C LIG 1 10.605 0.383 0.570 0.00 0.00 +0.117 A ATOM 46 N LIG 1 11.172 1.418 -0.164 0.00 0.00 -0.316 N ATOM 47 C LIG 1 11.732 2.552 0.555 0.00 0.00 +0.152 C ATOM 48 C LIG 1 11.212 1.409 -1.560 0.00 0.00 +0.251 A ATOM 49 O LIG 1 11.689 2.298 -2.259 0.00 0.00 -0.268 OA ATOM 50 C LIG 1 10.620 0.209 -2.216 0.00 0.00 +0.072 A ATOM 51 C LIG 1 10.083 -0.774 -1.482 0.00 0.00 +0.035 A ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 11