REMARK Name = BDB041938 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.829 -1.101 1.157 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.925 -0.256 0.490 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.087 -1.146 -0.035 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.246 -0.712 0.025 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.773 -2.371 -0.660 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.454 -2.844 -0.523 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -1.816 -3.959 -1.079 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -0.464 -3.795 -1.038 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -0.276 -2.833 -0.135 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.482 -2.221 0.241 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.268 1.190 0.989 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.123 0.468 0.613 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.549 -0.370 1.520 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.023 -0.504 2.817 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.113 0.206 3.204 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.745 1.060 2.301 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 1.907 2.143 0.007 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.008 2.261 -1.267 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.329 1.917 -0.127 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.862 1.699 0.701 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 3.488 2.584 -2.326 0.00 0.00 -0.271 OA BRANCH 18 24 ATOM 22 C LIG 1 5.638 3.813 0.797 0.00 0.00 +0.035 C ATOM 23 C LIG 1 6.173 2.825 -0.190 0.00 0.00 -0.020 C ATOM 24 C LIG 1 5.490 2.148 -1.138 0.00 0.00 +0.024 C BRANCH 24 25 ATOM 25 C LIG 1 6.100 1.265 -2.207 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 7.462 0.773 -1.907 0.00 0.00 -0.294 NA ATOM 27 C LIG 1 8.161 0.337 -3.136 0.00 0.00 +0.113 C ATOM 28 C LIG 1 7.649 -0.993 -3.709 0.00 0.00 +0.175 C ATOM 29 O LIG 1 7.737 -2.038 -2.734 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 6.989 -1.701 -1.559 0.00 0.00 +0.175 C ATOM 31 C LIG 1 7.452 -0.362 -0.955 0.00 0.00 +0.113 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -2.325 -5.213 -1.505 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -1.624 -5.949 -2.470 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -2.102 -7.195 -2.881 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -3.262 -7.720 -2.312 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.936 -7.010 -1.319 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -3.461 -5.764 -0.906 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -3.515 0.728 1.410 0.00 0.00 -0.298 N ATOM 39 H LIG 1 -4.465 0.529 1.702 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -3.164 2.066 1.355 0.00 0.00 +0.265 C ATOM 41 O LIG 1 -2.268 2.475 0.621 0.00 0.00 -0.268 OA BRANCH 40 42 ATOM 42 C LIG 1 -3.963 2.946 2.235 0.00 0.00 +0.147 A ATOM 43 N LIG 1 -3.935 4.286 2.111 0.00 0.00 -0.166 NA ATOM 44 N LIG 1 -4.766 4.730 3.058 0.00 0.00 -0.268 N ATOM 45 C LIG 1 -5.322 3.749 3.816 0.00 0.00 +0.109 A ATOM 46 C LIG 1 -4.828 2.570 3.307 0.00 0.00 +0.054 A BRANCH 44 47 ATOM 47 C LIG 1 -5.006 6.169 3.285 0.00 0.00 +0.107 C ATOM 48 C LIG 1 -5.343 7.112 2.152 0.00 0.00 +0.029 C ATOM 49 C LIG 1 -6.381 6.786 3.185 0.00 0.00 +0.029 C ENDBRANCH 44 47 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 50 ATOM 50 C LIG 1 -4.775 -2.891 -1.595 0.00 0.00 +0.112 C ATOM 51 C LIG 1 -6.027 -3.451 -0.926 0.00 0.00 +0.025 C ENDBRANCH 5 50 TORSDOF 11