REMARK Name = BDB033212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.169 2.412 -0.981 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.900 1.149 -0.354 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.416 1.585 -0.291 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.573 0.490 -0.683 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.989 1.066 -0.729 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.367 1.668 0.562 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.437 2.754 0.919 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.001 2.238 1.031 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -0.810 2.574 -1.415 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.563 2.267 -1.485 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.295 2.778 -1.747 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.103 3.692 -2.724 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.177 4.065 -3.439 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.427 3.613 -3.283 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.590 2.704 -2.302 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.775 1.331 -0.508 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.759 0.937 0.773 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.624 1.713 0.507 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.320 2.802 1.330 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -6.175 3.128 2.385 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -7.317 2.363 2.614 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -8.134 2.689 3.625 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -7.624 1.267 1.818 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.604 -1.476 0.180 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -7.101 -0.189 -0.105 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -7.829 0.085 -1.057 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -6.275 -2.502 2.455 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -5.648 -1.729 1.293 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -4.313 -2.325 0.853 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -6.970 -2.519 -0.812 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -7.205 -3.923 -0.260 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -5.997 -2.543 -1.997 0.00 0.00 +0.028 C ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 33 ATOM 33 C LIG 1 3.751 2.186 0.511 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 4.835 1.093 0.657 0.00 0.00 +0.132 C ATOM 35 O LIG 1 6.118 1.687 0.417 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 7.157 0.708 0.281 0.00 0.00 +0.180 C ATOM 37 C LIG 1 7.066 -0.450 1.297 0.00 0.00 +0.102 C ATOM 38 C LIG 1 6.201 -0.048 2.489 0.00 0.00 +0.025 C ATOM 39 C LIG 1 4.821 0.456 2.055 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 40 N LIG 1 6.449 -1.661 0.680 0.00 0.00 -0.183 NA ATOM 41 H LIG 1 6.241 -1.583 -0.319 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 S LIG 1 7.267 -3.127 0.932 0.00 0.00 +0.078 S ATOM 43 O LIG 1 6.492 -4.172 0.300 0.00 0.00 -0.152 OA ATOM 44 O LIG 1 7.704 -3.199 2.310 0.00 0.00 -0.152 OA BRANCH 42 45 ATOM 45 C LIG 1 8.748 -3.073 -0.006 0.00 0.00 +0.215 A ATOM 46 N LIG 1 9.039 -2.087 -0.881 0.00 0.00 -0.151 NA ATOM 47 N LIG 1 10.246 -2.446 -1.361 0.00 0.00 -0.273 N ATOM 48 C LIG 1 10.900 -1.614 -2.342 0.00 0.00 +0.172 C ATOM 49 C LIG 1 10.723 -3.611 -0.829 0.00 0.00 +0.110 A ATOM 50 C LIG 1 9.770 -4.045 0.063 0.00 0.00 +0.070 A ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 11