REMARK Name = BDB019369 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.360 -0.558 -1.596 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -2.153 -0.425 -2.256 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.796 -0.676 -1.764 0.00 0.00 +0.164 C ATOM 4 C LIG 1 0.031 -0.827 -3.041 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -0.658 0.130 -4.012 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -2.136 -0.045 -3.662 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -4.420 -0.352 -2.193 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.243 0.474 -0.893 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.016 0.240 -0.389 0.00 0.00 -0.310 N ATOM 10 H LIG 1 1.427 -0.682 -0.457 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -0.869 1.501 -0.649 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 1.645 1.182 0.511 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 3.106 0.861 0.669 0.00 0.00 -0.030 A ATOM 14 C LIG 1 4.051 1.413 -0.203 0.00 0.00 +0.006 A ATOM 15 C LIG 1 5.405 1.093 -0.076 0.00 0.00 +0.009 A ATOM 16 C LIG 1 5.847 0.204 0.914 0.00 0.00 -0.018 A ATOM 17 C LIG 1 4.894 -0.352 1.778 0.00 0.00 +0.009 A ATOM 18 C LIG 1 3.538 -0.031 1.657 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 7.271 -0.127 1.047 0.00 0.00 -0.018 A ATOM 20 C LIG 1 8.213 0.866 1.360 0.00 0.00 +0.008 A ATOM 21 C LIG 1 9.568 0.553 1.488 0.00 0.00 +0.001 A ATOM 22 C LIG 1 10.003 -0.758 1.301 0.00 0.00 +0.000 A ATOM 23 C LIG 1 9.083 -1.756 0.991 0.00 0.00 +0.001 A ATOM 24 C LIG 1 7.726 -1.444 0.869 0.00 0.00 +0.008 A ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 -0.376 -0.229 -5.353 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 0.565 -0.046 -5.520 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -3.341 -0.940 -0.091 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 -4.159 0.051 0.634 0.00 0.00 -0.281 N ATOM 29 C LIG 1 -5.534 -0.023 0.837 0.00 0.00 +0.248 C ATOM 30 O LIG 1 -6.294 -0.958 0.679 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 -5.963 1.288 1.338 0.00 0.00 +0.042 A ATOM 32 C LIG 1 -4.862 2.139 1.331 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -4.990 3.450 1.751 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -6.247 3.883 2.190 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.352 3.010 2.194 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -7.216 1.690 1.762 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -3.675 1.419 0.789 0.00 0.00 +0.144 C ENDBRANCH 27 28 BRANCH 27 39 ATOM 38 C LIG 1 -3.715 -2.792 1.623 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -3.752 -2.420 0.133 0.00 0.00 +0.012 C ATOM 40 C LIG 1 -2.858 -3.408 -0.628 0.00 0.00 +0.009 C ENDBRANCH 27 39 ENDBRANCH 1 27 TORSDOF 8