REMARK Name = BDB051567 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.050 0.982 0.486 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -3.507 1.504 -0.248 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -1.698 1.220 0.503 0.00 0.00 +0.302 C ATOM 4 N LIG 1 -1.127 1.322 -0.762 0.00 0.00 -0.285 N ATOM 5 C LIG 1 0.315 1.561 -0.820 0.00 0.00 +0.116 C ATOM 6 C LIG 1 1.070 0.212 -0.820 0.00 0.00 +0.043 C ATOM 7 C LIG 1 0.571 -0.638 -2.012 0.00 0.00 +0.010 C ATOM 8 C LIG 1 -0.959 -0.777 -2.006 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -1.644 0.588 -1.917 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -1.056 1.330 1.544 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.802 0.843 1.739 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 -3.454 -0.490 2.469 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 -4.716 -0.189 4.558 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -3.434 -0.457 3.937 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 -2.744 0.234 4.241 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -5.311 1.024 1.454 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 -5.921 -0.022 0.485 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -6.618 0.664 -0.698 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -7.098 -0.348 -1.742 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -7.459 -1.711 -1.152 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -7.955 -1.592 0.280 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -6.910 -0.962 1.208 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 2.624 0.389 -0.699 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 3.221 1.148 -1.890 0.00 0.00 -0.014 A ATOM 25 C LIG 1 3.481 2.530 -1.807 0.00 0.00 +0.026 A ATOM 26 C LIG 1 4.016 3.229 -2.890 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 4.322 4.917 -2.753 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 4.304 2.573 -4.082 0.00 0.00 +0.020 A ATOM 29 C LIG 1 4.055 1.207 -4.190 0.00 0.00 +0.002 A ATOM 30 C LIG 1 3.519 0.504 -3.106 0.00 0.00 +0.006 A ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 O LIG 1 2.858 1.166 0.489 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 2.323 0.789 1.212 0.00 0.00 +0.211 HD ENDBRANCH 23 31 BRANCH 23 33 ATOM 33 C LIG 1 3.314 -0.984 -0.448 0.00 0.00 +0.041 C BRANCH 33 34 ATOM 34 C LIG 1 4.846 -0.984 -0.283 0.00 0.00 +0.022 C BRANCH 34 35 ATOM 35 C LIG 1 5.374 -0.149 0.881 0.00 0.00 +0.104 C BRANCH 35 36 ATOM 36 N LIG 1 6.778 -0.419 1.125 0.00 0.00 -0.315 N ATOM 37 H LIG 1 7.462 0.127 0.621 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 7.190 -1.484 1.889 0.00 0.00 +0.216 C ATOM 39 O LIG 1 6.428 -2.262 2.448 0.00 0.00 -0.276 OA BRANCH 38 40 ATOM 40 C LIG 1 8.661 -1.691 2.017 0.00 0.00 +0.075 C ATOM 41 C LIG 1 9.685 -0.597 1.831 0.00 0.00 +0.013 C ATOM 42 C LIG 1 9.557 -1.681 0.799 0.00 0.00 +0.013 C ENDBRANCH 38 40 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 6 23 TORSDOF 13