REMARK Name = BDB041928 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.549 -0.997 0.751 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.577 -0.082 0.046 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.983 -0.275 0.682 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.665 0.715 0.980 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -5.449 -1.594 0.845 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -4.478 -2.605 0.817 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -4.621 -3.991 0.822 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -3.471 -4.579 1.264 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.554 -3.615 1.183 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -3.119 -2.368 0.865 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.222 -0.934 0.102 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.031 -0.812 0.721 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.216 -1.144 0.040 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.118 -1.607 -1.284 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.124 -1.743 -1.903 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.288 -1.414 -1.213 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.486 -0.556 0.837 0.00 0.00 +0.142 C BRANCH 17 19 ATOM 18 C LIG 1 4.632 0.421 0.255 0.00 0.00 +0.243 C ATOM 19 N LIG 1 3.249 0.507 0.181 0.00 0.00 -0.296 N ATOM 20 C LIG 1 2.541 1.758 -0.089 0.00 0.00 +0.132 C ATOM 21 O LIG 1 5.223 -0.429 0.921 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 5.238 1.469 -1.861 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.443 1.397 -0.532 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 6.531 2.093 0.249 0.00 0.00 +0.125 C BRANCH 24 25 ATOM 25 N LIG 1 7.665 2.560 -0.576 0.00 0.00 -0.288 NA ATOM 26 C LIG 1 8.738 1.571 -0.666 0.00 0.00 +0.070 C ATOM 27 C LIG 1 8.520 0.093 -0.796 0.00 0.00 +0.184 C ATOM 28 O LIG 1 9.509 0.043 -1.879 0.00 0.00 -0.376 OA ATOM 29 C LIG 1 9.434 1.502 -2.005 0.00 0.00 +0.184 C ATOM 30 C LIG 1 9.495 2.154 0.488 0.00 0.00 +0.042 C ATOM 31 C LIG 1 8.586 3.387 0.270 0.00 0.00 +0.087 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -5.669 -4.809 0.316 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -6.576 -4.319 -0.634 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -7.576 -5.152 -1.141 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -7.665 -6.478 -0.720 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.746 -6.979 0.201 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -5.744 -6.153 0.711 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -3.250 1.345 0.178 0.00 0.00 -0.298 N ATOM 39 H LIG 1 -3.896 1.883 0.749 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -2.563 2.026 -0.811 0.00 0.00 +0.265 C ATOM 41 O LIG 1 -2.098 1.450 -1.790 0.00 0.00 -0.268 OA BRANCH 40 42 ATOM 42 C LIG 1 -2.454 3.487 -0.598 0.00 0.00 +0.147 A ATOM 43 N LIG 1 -1.988 4.305 -1.562 0.00 0.00 -0.160 NA ATOM 44 N LIG 1 -2.027 5.551 -1.025 0.00 0.00 -0.178 N ATOM 45 C LIG 1 -2.486 5.545 0.268 0.00 0.00 +0.118 A ATOM 46 C LIG 1 -2.773 4.236 0.571 0.00 0.00 +0.054 A BRANCH 44 47 ATOM 47 C LIG 1 -1.582 6.731 -1.784 0.00 0.00 +0.506 C ATOM 48 F LIG 1 -1.855 7.886 -1.114 0.00 0.00 -0.149 F ATOM 49 F LIG 1 -2.193 6.832 -2.993 0.00 0.00 -0.149 F ATOM 50 F LIG 1 -0.240 6.719 -2.000 0.00 0.00 -0.149 F ENDBRANCH 44 47 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 51 ATOM 51 C LIG 1 -6.764 -1.758 1.479 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -6.693 -1.607 2.993 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 11