REMARK Name = BDB039414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.967 -0.313 1.479 0.00 0.00 -0.021 A ATOM 2 C LIG 1 1.970 0.772 2.378 0.00 0.00 +0.023 A ATOM 3 C LIG 1 2.943 1.411 3.200 0.00 0.00 +0.029 A ATOM 4 C LIG 1 2.322 2.447 3.866 0.00 0.00 +0.088 A ATOM 5 N LIG 1 1.007 2.460 3.480 0.00 0.00 -0.335 N ATOM 6 C LIG 1 0.003 3.391 3.937 0.00 0.00 +0.150 C ATOM 7 C LIG 1 0.771 1.450 2.582 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -0.421 1.190 2.013 0.00 0.00 -0.229 NA ATOM 9 C LIG 1 -0.411 0.153 1.142 0.00 0.00 +0.074 A ATOM 10 C LIG 1 0.730 -0.607 0.871 0.00 0.00 +0.034 A ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 -1.715 -0.131 0.498 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -2.917 0.049 1.218 0.00 0.00 +0.016 A ATOM 13 C LIG 1 -4.130 -0.222 0.606 0.00 0.00 -0.017 A ATOM 14 C LIG 1 -5.516 -0.093 1.138 0.00 0.00 +0.144 C ATOM 15 N LIG 1 -6.328 -0.614 0.046 0.00 0.00 -0.282 N ATOM 16 C LIG 1 -5.570 -0.859 -1.090 0.00 0.00 +0.248 C ATOM 17 O LIG 1 -5.951 -1.165 -2.203 0.00 0.00 -0.270 OA ATOM 18 C LIG 1 -4.166 -0.662 -0.712 0.00 0.00 +0.042 A ATOM 19 C LIG 1 -3.025 -0.841 -1.466 0.00 0.00 +0.014 A ATOM 20 C LIG 1 -1.798 -0.572 -0.851 0.00 0.00 +0.011 A BRANCH 15 21 ATOM 21 C LIG 1 -7.781 -0.487 0.054 0.00 0.00 +0.163 C ATOM 22 C LIG 1 -8.228 0.850 -0.558 0.00 0.00 +0.240 C ATOM 23 O LIG 1 -7.566 1.885 -0.486 0.00 0.00 -0.273 OA ATOM 24 N LIG 1 -9.492 0.871 -1.102 0.00 0.00 -0.255 N ATOM 25 H LIG 1 -9.797 1.761 -1.472 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 -10.430 -0.129 -1.093 0.00 0.00 +0.219 C ATOM 27 O LIG 1 -11.577 0.076 -1.480 0.00 0.00 -0.275 OA ATOM 28 C LIG 1 -10.006 -1.452 -0.499 0.00 0.00 +0.098 C ATOM 29 C LIG 1 -8.504 -1.654 -0.618 0.00 0.00 +0.041 C ENDBRANCH 15 21 ENDBRANCH 9 11 BRANCH 1 30 ATOM 30 C LIG 1 3.183 -1.153 1.165 0.00 0.00 +0.120 C BRANCH 30 34 ATOM 31 N LIG 1 6.226 -0.817 -1.405 0.00 0.00 -0.299 N ATOM 32 C LIG 1 5.449 0.293 -0.811 0.00 0.00 +0.123 C ATOM 33 C LIG 1 3.925 0.041 -0.855 0.00 0.00 +0.103 C ATOM 34 N LIG 1 3.471 -1.244 -0.275 0.00 0.00 -0.295 NA ATOM 35 C LIG 1 4.466 -2.315 -0.527 0.00 0.00 +0.103 C ATOM 36 C LIG 1 5.430 -2.028 -1.698 0.00 0.00 +0.123 C BRANCH 31 39 ATOM 37 C LIG 1 8.589 0.921 -0.821 0.00 0.00 +0.151 C ATOM 38 N LIG 1 8.232 0.328 -2.085 0.00 0.00 -0.322 N ATOM 39 C LIG 1 7.166 -0.508 -2.341 0.00 0.00 +0.198 A ATOM 40 N LIG 1 7.250 -0.984 -3.565 0.00 0.00 -0.223 NA ATOM 41 C LIG 1 8.348 -0.394 -4.132 0.00 0.00 +0.132 A ATOM 42 C LIG 1 8.974 0.431 -3.232 0.00 0.00 +0.108 A ENDBRANCH 31 39 ENDBRANCH 30 34 ENDBRANCH 1 30 TORSDOF 5