REMARK Name = BDB006611 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.356 0.177 1.116 0.00 0.00 -0.220 N ATOM 2 C LIG 1 1.035 -0.023 0.859 0.00 0.00 +0.135 A ATOM 3 C LIG 1 0.185 -0.896 0.127 0.00 0.00 +0.270 C ATOM 4 N LIG 1 -1.141 -0.420 0.385 0.00 0.00 -0.253 N ATOM 5 C LIG 1 -1.127 0.741 1.329 0.00 0.00 +0.146 C ATOM 6 O LIG 1 0.526 -1.881 -0.506 0.00 0.00 -0.268 OA ATOM 7 C LIG 1 0.317 0.869 1.598 0.00 0.00 +0.031 A ATOM 8 C LIG 1 1.244 1.524 2.405 0.00 0.00 +0.066 A ATOM 9 C LIG 1 1.013 2.565 3.433 0.00 0.00 +0.068 C ATOM 10 N LIG 1 2.483 1.056 2.169 0.00 0.00 -0.170 NA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.317 -0.998 -0.102 0.00 0.00 +0.054 A ATOM 12 C LIG 1 -2.335 -2.002 -1.001 0.00 0.00 +0.112 A ATOM 13 N LIG 1 -3.509 -2.561 -1.485 0.00 0.00 -0.316 N ATOM 14 C LIG 1 -3.405 -3.642 -2.454 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -4.768 -2.128 -1.084 0.00 0.00 +0.254 A ATOM 16 O LIG 1 -5.827 -2.597 -1.492 0.00 0.00 -0.267 OA ATOM 17 C LIG 1 -4.777 -1.015 -0.086 0.00 0.00 +0.016 A ATOM 18 C LIG 1 -6.119 -0.530 0.363 0.00 0.00 +0.049 C ATOM 19 C LIG 1 -3.612 -0.510 0.355 0.00 0.00 +0.033 A ENDBRANCH 4 11 BRANCH 5 20 ATOM 20 C LIG 1 -1.551 2.072 0.738 0.00 0.00 -0.022 A ATOM 21 C LIG 1 -1.303 2.416 -0.604 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -1.704 3.655 -1.111 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -2.354 4.566 -0.283 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 -2.847 6.091 -0.907 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 -2.607 4.249 1.049 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -2.207 3.010 1.557 0.00 0.00 +0.007 A ENDBRANCH 5 20 BRANCH 1 30 ATOM 27 C LIG 1 5.773 -1.379 -0.534 0.00 0.00 +0.321 A ATOM 28 N LIG 1 4.706 -1.289 -1.337 0.00 0.00 -0.158 NA ATOM 29 C LIG 1 3.585 -0.768 -0.797 0.00 0.00 +0.247 A ATOM 30 C LIG 1 3.507 -0.354 0.515 0.00 0.00 +0.146 A ATOM 31 C LIG 1 4.679 -0.445 1.236 0.00 0.00 +0.149 A ATOM 32 N LIG 1 5.821 -0.965 0.741 0.00 0.00 -0.201 NA BRANCH 27 34 ATOM 33 C LIG 1 8.004 -2.000 -0.246 0.00 0.00 +0.280 C ATOM 34 O LIG 1 6.889 -1.930 -1.124 0.00 0.00 -0.466 OA ENDBRANCH 27 34 BRANCH 29 35 ATOM 35 O LIG 1 2.548 -0.463 -1.652 0.00 0.00 -0.478 OA ATOM 36 C LIG 1 2.609 -1.175 -2.886 0.00 0.00 +0.279 C ENDBRANCH 29 35 ENDBRANCH 1 30 TORSDOF 5