REMARK Name = BDB033218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.168 -1.543 2.481 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -0.909 -2.137 2.854 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.268 -1.297 1.726 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.187 -1.997 0.365 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.347 -1.022 -0.688 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.669 -0.495 -0.296 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.562 0.237 0.980 0.00 0.00 +0.085 C ATOM 8 C LIG 1 1.081 -0.688 2.100 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.503 -0.385 1.927 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.489 -0.934 2.883 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.275 -1.426 3.355 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.131 -1.816 4.640 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.187 -1.646 5.451 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.376 -1.134 5.106 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.496 -0.782 3.813 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.734 -0.576 1.585 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -4.397 -1.198 -0.693 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.711 -1.570 0.625 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.007 -2.914 0.899 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -4.929 -3.871 -0.116 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -4.562 -3.488 -1.401 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -4.479 -4.414 -2.364 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -4.291 -2.162 -1.702 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -5.111 1.165 -0.968 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -4.095 0.200 -1.061 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -2.951 0.436 -1.449 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -4.695 2.946 -2.652 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -4.715 2.572 -1.168 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -5.536 3.578 -0.357 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -6.488 0.849 -0.655 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -7.277 -0.163 -1.454 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -7.652 1.281 -1.514 0.00 0.00 +0.024 C ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 33 ATOM 33 C LIG 1 2.203 0.379 -1.369 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 3.746 0.542 -1.378 0.00 0.00 +0.132 C ATOM 35 O LIG 1 4.171 1.433 -0.334 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 5.271 0.957 0.456 0.00 0.00 +0.180 C ATOM 37 C LIG 1 6.437 0.508 -0.437 0.00 0.00 +0.103 C ATOM 38 C LIG 1 5.993 -0.611 -1.391 0.00 0.00 +0.025 C ATOM 39 C LIG 1 4.478 -0.805 -1.397 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 40 N LIG 1 6.889 1.664 -1.270 0.00 0.00 -0.174 NA ATOM 41 H LIG 1 6.105 2.295 -1.467 0.00 0.00 +0.149 HD BRANCH 40 42 ATOM 42 S LIG 1 8.167 2.564 -0.670 0.00 0.00 +0.097 S ATOM 43 O LIG 1 7.934 2.782 0.738 0.00 0.00 -0.141 OA ATOM 44 O LIG 1 8.395 3.658 -1.582 0.00 0.00 -0.141 OA BRANCH 42 45 ATOM 45 N LIG 1 9.422 1.442 -0.843 0.00 0.00 -0.173 NA ATOM 46 C LIG 1 10.643 1.809 -0.089 0.00 0.00 +0.132 C ATOM 47 C LIG 1 9.740 1.083 -2.243 0.00 0.00 +0.132 C ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 11