REMARK Name = BDB040149 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.564 -0.086 0.745 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.352 -1.413 1.196 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.075 -2.005 1.199 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.014 -1.225 0.749 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.441 -1.560 0.639 0.00 0.00 +0.151 C ATOM 6 N LIG 1 -1.018 -0.330 0.123 0.00 0.00 -0.248 N ATOM 7 C LIG 1 -0.066 0.657 -0.084 0.00 0.00 +0.253 C ATOM 8 O LIG 1 -0.170 1.796 -0.497 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.225 0.080 0.315 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.473 0.674 0.303 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.405 -0.254 -0.103 0.00 0.00 +0.130 A ATOM 12 N LIG 1 -3.123 -1.360 0.194 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.456 -1.340 0.023 0.00 0.00 +0.121 A ATOM 14 C LIG 1 -5.107 -0.218 -0.483 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -4.401 0.948 -0.819 0.00 0.00 -0.032 A ATOM 16 C LIG 1 -3.013 0.897 -0.597 0.00 0.00 +0.048 A BRANCH 15 17 ATOM 17 C LIG 1 -5.146 2.288 -1.404 0.00 0.00 +0.034 C ATOM 18 C LIG 1 -4.383 3.008 -2.592 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -5.175 2.111 -3.561 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -6.272 2.025 -2.483 0.00 0.00 +0.015 C BRANCH 17 21 ATOM 21 C LIG 1 -5.559 3.154 -0.196 0.00 0.00 +0.244 C ATOM 22 F LIG 1 -6.391 2.391 0.582 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -6.211 4.460 -0.505 0.00 0.00 +0.168 A ATOM 24 N LIG 1 -7.550 4.737 -0.383 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -8.601 3.861 0.059 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -7.706 6.036 -0.758 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -6.540 6.544 -1.077 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -5.598 5.560 -0.905 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 13 29 ATOM 29 N LIG 1 -5.231 -2.477 0.312 0.00 0.00 -0.329 N ATOM 30 H LIG 1 -6.011 -2.205 0.904 0.00 0.00 +0.147 HD BRANCH 29 31 ATOM 31 C LIG 1 -4.486 -3.584 0.892 0.00 0.00 +0.106 C BRANCH 31 32 ATOM 32 C LIG 1 -5.454 -4.696 1.173 0.00 0.00 +0.006 C ATOM 33 C LIG 1 -5.162 -5.713 2.248 0.00 0.00 +0.005 C ATOM 34 C LIG 1 -6.265 -4.710 2.445 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 13 29 ENDBRANCH 6 11 BRANCH 3 35 ATOM 35 C LIG 1 1.856 -3.415 1.676 0.00 0.00 +0.418 C ATOM 36 F LIG 1 2.997 -4.053 2.053 0.00 0.00 -0.166 F ATOM 37 F LIG 1 1.022 -3.470 2.751 0.00 0.00 -0.166 F ATOM 38 F LIG 1 1.282 -4.199 0.723 0.00 0.00 -0.166 F ENDBRANCH 3 35 BRANCH 1 39 ATOM 39 C LIG 1 4.956 0.522 0.777 0.00 0.00 +0.120 C BRANCH 39 41 ATOM 40 C LIG 1 7.363 0.211 0.297 0.00 0.00 +0.074 C ATOM 41 N LIG 1 5.970 -0.295 0.081 0.00 0.00 -0.293 NA ATOM 42 C LIG 1 5.663 -0.349 -1.369 0.00 0.00 +0.100 C ATOM 43 C LIG 1 6.711 -1.124 -2.193 0.00 0.00 +0.099 C ATOM 44 N LIG 1 8.087 -0.632 -2.037 0.00 0.00 -0.303 NA ATOM 45 C LIG 1 8.293 0.649 -2.709 0.00 0.00 +0.105 C ATOM 46 C LIG 1 8.399 -0.558 -0.597 0.00 0.00 +0.103 C BRANCH 40 48 ATOM 47 C LIG 1 7.696 -1.205 2.448 0.00 0.00 +0.009 C ATOM 48 C LIG 1 7.801 0.181 1.803 0.00 0.00 +0.001 C ATOM 49 C LIG 1 9.213 0.742 2.018 0.00 0.00 +0.009 C ENDBRANCH 40 48 ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 11