REMARK Name = BDB051586 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.601 -0.405 -0.959 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -2.447 0.367 -1.584 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -1.460 -0.956 -0.431 0.00 0.00 +0.302 C ATOM 4 N LIG 1 -0.413 -0.058 -0.267 0.00 0.00 -0.285 N ATOM 5 C LIG 1 0.848 -0.573 0.263 0.00 0.00 +0.115 C ATOM 6 C LIG 1 2.057 0.219 -0.261 0.00 0.00 +0.040 C ATOM 7 C LIG 1 1.880 1.748 -0.122 0.00 0.00 +0.009 C ATOM 8 C LIG 1 0.522 2.137 0.457 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.608 1.391 -0.245 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -1.381 -2.144 -0.135 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.793 -1.216 -1.213 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 -3.571 -2.152 -2.436 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 -4.436 -3.901 -3.843 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -4.742 -2.978 -2.756 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 -4.997 -3.522 -1.930 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -5.020 -0.300 -1.406 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 -5.283 0.704 -0.259 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -5.394 -0.006 1.106 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -6.181 0.821 2.116 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -7.619 1.062 1.652 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -7.778 1.045 0.131 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -6.529 1.562 -0.574 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 3.402 -0.330 0.292 0.00 0.00 +0.156 C BRANCH 23 24 ATOM 24 C LIG 1 3.459 -0.478 1.800 0.00 0.00 +0.018 A ATOM 25 C LIG 1 3.270 -1.746 2.379 0.00 0.00 +0.129 A ATOM 26 F LIG 1 3.060 -2.813 1.595 0.00 0.00 -0.205 F ATOM 27 C LIG 1 3.288 -1.931 3.760 0.00 0.00 +0.040 A ATOM 28 C LIG 1 3.489 -0.835 4.600 0.00 0.00 +0.023 A ATOM 29 C LIG 1 3.676 0.433 4.047 0.00 0.00 +0.041 A ATOM 30 CL LIG 1 3.913 1.791 5.080 0.00 0.00 -0.084 Cl ATOM 31 C LIG 1 3.667 0.615 2.661 0.00 0.00 +0.029 A ENDBRANCH 23 24 BRANCH 23 32 ATOM 32 O LIG 1 4.500 0.513 -0.091 0.00 0.00 -0.370 OA BRANCH 32 33 ATOM 33 C LIG 1 5.005 0.225 -1.401 0.00 0.00 +0.179 C BRANCH 33 34 ATOM 34 C LIG 1 6.258 1.066 -1.635 0.00 0.00 +0.135 C BRANCH 34 35 ATOM 35 N LIG 1 7.287 0.746 -0.668 0.00 0.00 -0.279 N ATOM 36 H LIG 1 7.011 0.656 0.301 0.00 0.00 +0.152 HD ATOM 37 C LIG 1 8.599 1.031 -0.877 0.00 0.00 +0.400 C ATOM 38 O LIG 1 9.087 1.388 -1.939 0.00 0.00 -0.226 OA BRANCH 37 39 ATOM 39 O LIG 1 9.275 0.877 0.287 0.00 0.00 -0.454 OA ATOM 40 C LIG 1 10.671 1.172 0.191 0.00 0.00 +0.282 C ENDBRANCH 37 39 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 23 32 ENDBRANCH 6 23 TORSDOF 12