REMARK Name = BDB039315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.901 0.458 -0.723 0.00 0.00 +0.025 A ATOM 2 C LIG 1 0.481 1.657 -1.401 0.00 0.00 +0.145 A ATOM 3 N LIG 1 -0.832 2.074 -1.214 0.00 0.00 -0.306 N ATOM 4 C LIG 1 -0.995 3.219 -1.952 0.00 0.00 +0.112 A ATOM 5 C LIG 1 0.222 3.449 -2.549 0.00 0.00 +0.131 A ATOM 6 C LIG 1 -1.752 1.410 -0.415 0.00 0.00 +0.097 A ATOM 7 C LIG 1 -1.386 0.290 0.237 0.00 0.00 -0.016 A ATOM 8 N LIG 1 1.130 2.483 -2.201 0.00 0.00 -0.235 NA ATOM 9 C LIG 1 -0.003 -0.173 0.069 0.00 0.00 +0.018 A ENDROOT BRANCH 1 16 ATOM 10 N LIG 1 6.927 -0.207 -0.701 0.00 0.00 -0.282 N ATOM 11 C LIG 1 6.280 -1.391 -1.042 0.00 0.00 +0.248 C ATOM 12 O LIG 1 6.771 -2.462 -1.341 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 4.839 -1.126 -0.994 0.00 0.00 +0.042 A ATOM 14 C LIG 1 4.659 0.228 -0.738 0.00 0.00 -0.017 A ATOM 15 C LIG 1 3.383 0.758 -0.646 0.00 0.00 +0.014 A ATOM 16 C LIG 1 2.276 -0.097 -0.808 0.00 0.00 -0.014 A ATOM 17 C LIG 1 2.493 -1.471 -1.083 0.00 0.00 +0.009 A ATOM 18 C LIG 1 3.785 -1.998 -1.176 0.00 0.00 +0.014 A ATOM 19 C LIG 1 5.981 0.910 -0.647 0.00 0.00 +0.144 C BRANCH 10 26 ATOM 20 O LIG 1 9.706 0.849 2.932 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 9.427 0.553 1.773 0.00 0.00 +0.219 C ATOM 22 N LIG 1 9.357 1.517 0.800 0.00 0.00 -0.255 N ATOM 23 H LIG 1 9.560 2.460 1.103 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 8.821 1.396 -0.461 0.00 0.00 +0.240 C ATOM 25 O LIG 1 8.600 2.402 -1.134 0.00 0.00 -0.273 OA ATOM 26 C LIG 1 8.369 -0.009 -0.889 0.00 0.00 +0.163 C ATOM 27 C LIG 1 9.232 -1.036 -0.144 0.00 0.00 +0.041 C ATOM 28 C LIG 1 9.085 -0.857 1.359 0.00 0.00 +0.098 C ENDBRANCH 10 26 ENDBRANCH 1 16 BRANCH 7 29 ATOM 29 C LIG 1 -2.287 -0.533 1.136 0.00 0.00 +0.121 C BRANCH 29 30 ATOM 30 N LIG 1 -3.731 -0.279 0.970 0.00 0.00 -0.298 NA ATOM 31 C LIG 1 -4.470 -0.730 2.160 0.00 0.00 +0.085 C ATOM 32 C LIG 1 -5.960 -0.408 2.041 0.00 0.00 +0.023 C ATOM 33 C LIG 1 -6.557 -1.031 0.772 0.00 0.00 +0.021 C ATOM 34 C LIG 1 -5.728 -0.622 -0.453 0.00 0.00 +0.023 C ATOM 35 C LIG 1 -4.248 -0.944 -0.240 0.00 0.00 +0.085 C BRANCH 33 36 ATOM 36 C LIG 1 -8.029 -0.699 0.606 0.00 0.00 -0.044 A ATOM 37 C LIG 1 -8.980 -1.731 0.600 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -10.339 -1.447 0.447 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -10.765 -0.130 0.299 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -9.834 0.905 0.302 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -8.475 0.623 0.455 0.00 0.00 +0.004 A ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 7 29 TORSDOF 5