REMARK Name = BDB020262 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.243 0.193 -0.127 0.00 0.00 +0.179 C ATOM 2 N LIG 1 -1.095 -0.320 -1.222 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.487 -0.259 -1.273 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -3.093 -0.674 -2.265 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -0.412 -0.824 -2.424 0.00 0.00 +0.127 C ATOM 6 C LIG 1 1.096 -0.552 -2.467 0.00 0.00 +0.130 C ATOM 7 N LIG 1 1.753 -0.921 -1.217 0.00 0.00 -0.263 N ATOM 8 C LIG 1 2.972 -1.581 -1.243 0.00 0.00 +0.408 C ATOM 9 O LIG 1 3.571 -1.859 -2.275 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 1.040 -0.648 0.029 0.00 0.00 +0.143 C ENDROOT BRANCH 1 13 ATOM 11 N LIG 1 0.706 2.298 0.746 0.00 0.00 -0.310 N ATOM 12 H LIG 1 1.017 1.753 1.538 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 0.084 1.692 -0.327 0.00 0.00 +0.235 C ATOM 14 O LIG 1 -0.211 2.306 -1.350 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 C LIG 1 1.222 3.647 0.654 0.00 0.00 +0.139 C BRANCH 15 19 ATOM 16 C LIG 1 5.513 3.578 0.085 0.00 0.00 -0.034 A ATOM 17 C LIG 1 4.968 3.854 1.346 0.00 0.00 +0.005 A ATOM 18 C LIG 1 3.583 3.872 1.536 0.00 0.00 +0.005 A ATOM 19 C LIG 1 2.717 3.624 0.463 0.00 0.00 -0.030 A ATOM 20 C LIG 1 3.263 3.338 -0.796 0.00 0.00 +0.005 A ATOM 21 C LIG 1 4.647 3.320 -0.985 0.00 0.00 +0.005 A BRANCH 16 22 ATOM 22 C LIG 1 7.004 3.597 -0.132 0.00 0.00 +0.113 C BRANCH 22 23 ATOM 23 N LIG 1 7.431 4.842 -0.756 0.00 0.00 -0.326 NA ATOM 24 H LIG 1 8.447 4.882 -0.768 0.00 0.00 +0.119 HD ATOM 25 H LIG 1 7.112 5.628 -0.193 0.00 0.00 +0.119 HD ENDBRANCH 22 23 ENDBRANCH 16 22 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 26 ATOM 26 C LIG 1 -3.260 0.303 -0.052 0.00 0.00 +0.141 C BRANCH 26 27 ATOM 27 N LIG 1 -3.365 -0.652 1.072 0.00 0.00 -0.303 NA ATOM 28 H LIG 1 -2.507 -0.661 1.614 0.00 0.00 +0.123 HD BRANCH 27 29 ATOM 29 C LIG 1 -3.808 -2.042 0.872 0.00 0.00 +0.054 C ATOM 30 C LIG 1 -2.641 -2.978 0.497 0.00 0.00 +0.019 C ATOM 31 C LIG 1 -3.075 -4.444 0.481 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -4.276 -4.663 -0.432 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -5.439 -3.759 -0.045 0.00 0.00 +0.002 C ATOM 34 C LIG 1 -5.031 -2.284 -0.024 0.00 0.00 +0.019 C ENDBRANCH 27 29 ENDBRANCH 26 27 BRANCH 26 35 ATOM 35 C LIG 1 -4.596 0.955 -0.488 0.00 0.00 +0.031 C BRANCH 35 36 ATOM 36 C LIG 1 -5.212 1.930 0.551 0.00 0.00 -0.009 C ATOM 37 C LIG 1 -6.119 2.958 -0.148 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -7.388 2.334 -0.732 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -7.989 1.241 0.151 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -7.504 1.337 1.591 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -5.979 1.222 1.688 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 26 35 ENDBRANCH 3 26 BRANCH 8 42 ATOM 42 O LIG 1 3.408 -1.895 0.041 0.00 0.00 -0.411 OA BRANCH 42 43 ATOM 43 C LIG 1 4.587 -2.657 0.088 0.00 0.00 +0.141 A ATOM 44 C LIG 1 5.800 -2.045 0.469 0.00 0.00 +0.025 A ATOM 45 C LIG 1 6.949 -2.865 0.564 0.00 0.00 -0.014 A ATOM 46 C LIG 1 8.178 -2.292 0.932 0.00 0.00 +0.008 A ATOM 47 C LIG 1 8.279 -0.928 1.211 0.00 0.00 +0.001 A ATOM 48 C LIG 1 7.151 -0.120 1.130 0.00 0.00 +0.001 A ATOM 49 C LIG 1 6.848 -4.243 0.294 0.00 0.00 +0.009 A ATOM 50 C LIG 1 5.628 -4.821 -0.061 0.00 0.00 +0.004 A ATOM 51 C LIG 1 5.922 -0.669 0.758 0.00 0.00 +0.012 A ATOM 52 C LIG 1 4.489 -4.030 -0.158 0.00 0.00 +0.047 A ENDBRANCH 42 43 ENDBRANCH 8 42 TORSDOF 12