REMARK Name = BDB009227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.732 -2.682 -0.706 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -0.001 -1.734 -1.433 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -1.301 -2.023 -1.881 0.00 0.00 -0.041 A ATOM 4 C LIG 1 -1.834 -3.296 -1.633 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -1.096 -4.252 -0.933 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.184 -3.946 -0.470 0.00 0.00 +0.013 A ENDROOT BRANCH 1 8 ATOM 7 O LIG 1 2.906 -3.312 -0.128 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 2.102 -2.390 -0.192 0.00 0.00 +0.248 C ATOM 9 N LIG 1 2.308 -1.080 0.205 0.00 0.00 -0.281 N ATOM 10 H LIG 1 1.503 -0.467 0.201 0.00 0.00 +0.155 HD BRANCH 9 11 ATOM 11 C LIG 1 3.502 -0.512 0.696 0.00 0.00 +0.034 A ATOM 12 C LIG 1 3.455 0.825 1.106 0.00 0.00 +0.033 A ATOM 13 C LIG 1 4.604 1.471 1.605 0.00 0.00 +0.002 A ATOM 14 C LIG 1 5.826 0.776 1.695 0.00 0.00 +0.071 A ATOM 15 N LIG 1 6.949 1.350 2.164 0.00 0.00 -0.255 NA ATOM 16 C LIG 1 6.884 2.641 2.558 0.00 0.00 +0.111 A ATOM 17 C LIG 1 5.734 3.405 2.508 0.00 0.00 +0.020 A ATOM 18 C LIG 1 5.854 -0.547 1.280 0.00 0.00 +0.030 A ATOM 19 C LIG 1 4.577 2.808 2.023 0.00 0.00 +0.011 A ATOM 20 C LIG 1 4.713 -1.193 0.784 0.00 0.00 +0.025 A ENDBRANCH 9 11 ENDBRANCH 1 8 BRANCH 3 21 ATOM 21 C LIG 1 -2.093 -0.995 -2.658 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C LIG 1 -2.235 0.333 -1.915 0.00 0.00 +0.069 A ATOM 23 C LIG 1 -3.379 0.535 -0.971 0.00 0.00 -0.016 A ATOM 24 C LIG 1 -4.384 -0.556 -0.728 0.00 0.00 +0.037 C ATOM 25 C LIG 1 -5.288 -0.294 0.480 0.00 0.00 +0.005 C ATOM 26 C LIG 1 -5.755 1.155 0.517 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -4.564 2.112 0.581 0.00 0.00 +0.041 C ATOM 28 C LIG 1 -3.455 1.731 -0.361 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -2.418 2.763 -0.613 0.00 0.00 +0.268 A ATOM 30 O LIG 1 -2.443 3.857 -0.058 0.00 0.00 -0.266 OA ATOM 31 N LIG 1 -1.431 2.417 -1.495 0.00 0.00 -0.243 N ATOM 32 H LIG 1 -0.725 3.117 -1.698 0.00 0.00 +0.192 HD ATOM 33 N LIG 1 -1.323 1.230 -2.148 0.00 0.00 -0.175 NA ENDBRANCH 21 22 ENDBRANCH 3 21 TORSDOF 4