REMARK Name = BDB033183 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.000 -0.873 -0.869 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -0.773 -0.835 -0.094 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.766 0.694 -0.332 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.023 1.130 -1.607 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.302 1.830 -1.276 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.924 1.219 -0.101 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.129 1.435 1.121 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.373 1.555 0.861 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.292 0.487 -0.489 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.991 -2.103 -1.614 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -2.934 -1.930 -0.717 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.711 -2.825 0.275 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.510 -3.906 0.325 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.509 -4.196 -0.515 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -4.714 -3.278 -1.480 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.207 -1.373 -2.759 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.878 0.284 -1.899 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.769 -0.118 -2.661 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -4.180 0.810 -3.543 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -4.644 2.124 -3.623 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -5.723 2.511 -2.846 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -6.177 3.769 -2.920 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.353 1.606 -2.002 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.915 -0.334 0.269 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -6.694 -0.640 -1.086 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -7.222 -1.582 -1.664 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -7.997 -1.085 0.938 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -8.751 -0.260 1.984 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -7.515 -2.416 1.524 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -5.225 -0.189 2.129 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -6.030 0.539 1.060 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 3.324 1.639 0.087 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 4.315 0.977 -0.909 0.00 0.00 +0.132 C ATOM 34 O LIG 1 5.642 1.517 -0.766 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 6.320 1.124 0.438 0.00 0.00 +0.180 C ATOM 36 C LIG 1 6.439 -0.399 0.571 0.00 0.00 +0.102 C ATOM 37 C LIG 1 5.063 -1.053 0.423 0.00 0.00 +0.025 C ATOM 38 C LIG 1 4.344 -0.556 -0.830 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 7.307 -0.949 -0.496 0.00 0.00 -0.183 NA ATOM 40 H LIG 1 7.357 -0.407 -1.361 0.00 0.00 +0.148 HD BRANCH 39 41 ATOM 41 S LIG 1 8.753 -1.712 -0.095 0.00 0.00 +0.076 S ATOM 42 O LIG 1 9.328 -2.216 -1.317 0.00 0.00 -0.152 OA ATOM 43 O LIG 1 8.461 -2.567 1.046 0.00 0.00 -0.152 OA BRANCH 41 44 ATOM 44 C LIG 1 9.794 -0.372 0.492 0.00 0.00 +0.194 A ATOM 45 N LIG 1 9.767 0.745 -0.294 0.00 0.00 -0.236 NA ATOM 46 C LIG 1 10.536 1.770 0.136 0.00 0.00 +0.113 A ATOM 47 C LIG 1 11.303 1.734 1.295 0.00 0.00 +0.020 A ATOM 48 C LIG 1 11.287 0.574 2.071 0.00 0.00 +0.005 A ATOM 49 C LIG 1 10.511 -0.509 1.674 0.00 0.00 +0.049 A ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 11