REMARK Name = BDB011359 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.061 -0.630 -1.070 0.00 0.00 +0.057 A ATOM 2 N LIG 1 -1.130 -0.758 -0.018 0.00 0.00 -0.338 N ATOM 3 C LIG 1 0.115 -0.528 -0.551 0.00 0.00 +0.060 A ATOM 4 C LIG 1 1.560 -0.411 -0.105 0.00 0.00 +0.106 C ATOM 5 N LIG 1 2.223 -0.201 -1.480 0.00 0.00 -0.251 N ATOM 6 C LIG 1 1.256 -0.127 -2.521 0.00 0.00 +0.254 C ATOM 7 O LIG 1 1.391 0.095 -3.712 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 2.025 -1.767 0.467 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -0.016 -0.346 -1.899 0.00 0.00 +0.061 A ATOM 10 C LIG 1 -1.359 -0.408 -2.248 0.00 0.00 +0.041 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 3.611 -0.100 -1.696 0.00 0.00 +0.056 A ATOM 12 C LIG 1 4.511 0.105 -0.713 0.00 0.00 +0.112 A ATOM 13 N LIG 1 5.876 0.221 -0.933 0.00 0.00 -0.315 N ATOM 14 C LIG 1 6.741 0.492 0.207 0.00 0.00 +0.152 C ATOM 15 C LIG 1 6.441 0.151 -2.208 0.00 0.00 +0.270 A ATOM 16 O LIG 1 7.642 0.288 -2.429 0.00 0.00 -0.266 OA ATOM 17 C LIG 1 5.468 -0.120 -3.307 0.00 0.00 +0.107 A ATOM 18 CL LIG 1 6.077 -0.310 -4.907 0.00 0.00 -0.078 Cl ATOM 19 C LIG 1 4.159 -0.237 -3.042 0.00 0.00 +0.050 A ENDBRANCH 5 11 BRANCH 4 20 ATOM 20 C LIG 1 1.760 0.826 0.794 0.00 0.00 -0.018 A ATOM 21 C LIG 1 1.381 2.106 0.336 0.00 0.00 +0.007 A ATOM 22 C LIG 1 1.559 3.246 1.126 0.00 0.00 +0.020 A ATOM 23 C LIG 1 2.123 3.129 2.390 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 2.342 4.528 3.366 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 2.511 1.883 2.870 0.00 0.00 +0.020 A ATOM 26 C LIG 1 2.333 0.742 2.079 0.00 0.00 +0.007 A ENDBRANCH 4 20 BRANCH 1 30 ATOM 27 C LIG 1 -6.206 -0.995 -0.733 0.00 0.00 +0.321 A ATOM 28 N LIG 1 -5.655 0.100 -0.187 0.00 0.00 -0.159 NA ATOM 29 C LIG 1 -4.316 0.207 -0.309 0.00 0.00 +0.230 A ATOM 30 C LIG 1 -3.514 -0.740 -0.932 0.00 0.00 +0.078 A ATOM 31 C LIG 1 -4.205 -1.813 -1.458 0.00 0.00 +0.131 A ATOM 32 N LIG 1 -5.540 -1.970 -1.366 0.00 0.00 -0.202 NA BRANCH 27 34 ATOM 33 C LIG 1 -8.253 -0.110 -0.038 0.00 0.00 +0.280 C ATOM 34 O LIG 1 -7.567 -1.192 -0.652 0.00 0.00 -0.466 OA ENDBRANCH 27 34 BRANCH 29 35 ATOM 35 O LIG 1 -3.684 1.310 0.241 0.00 0.00 -0.479 OA ATOM 36 C LIG 1 -4.584 2.282 0.761 0.00 0.00 +0.279 C ENDBRANCH 29 35 ENDBRANCH 1 30 BRANCH 2 37 ATOM 37 C LIG 1 -1.516 -1.175 1.333 0.00 0.00 +0.081 C ATOM 38 C LIG 1 -1.406 -2.692 1.505 0.00 0.00 +0.030 C ATOM 39 C LIG 1 -0.856 -0.417 2.477 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6