REMARK Name = BDB020342 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.180 -0.627 -1.721 0.00 0.00 +0.233 C ATOM 2 N LIG 1 -0.724 -0.683 -0.674 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.900 0.211 -0.750 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -3.034 -0.200 0.214 0.00 0.00 +0.143 C ATOM 5 N LIG 1 -3.162 -1.652 0.319 0.00 0.00 -0.263 N ATOM 6 C LIG 1 -4.406 -2.253 0.257 0.00 0.00 +0.408 C ATOM 7 O LIG 1 -5.441 -1.639 0.019 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -1.943 -2.408 0.610 0.00 0.00 +0.130 C ATOM 9 C LIG 1 -0.666 -1.560 0.497 0.00 0.00 +0.127 C ATOM 10 O LIG 1 0.028 0.185 -2.644 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -1.535 1.669 -0.410 0.00 0.00 +0.235 C ATOM 12 N LIG 1 -2.340 2.597 -1.039 0.00 0.00 -0.310 N ATOM 13 H LIG 1 -3.011 2.295 -1.732 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -0.671 1.969 0.413 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 -2.301 4.007 -0.720 0.00 0.00 +0.139 C BRANCH 15 16 ATOM 16 C LIG 1 -3.534 4.387 0.060 0.00 0.00 -0.027 A ATOM 17 C LIG 1 -4.779 4.494 -0.584 0.00 0.00 +0.051 A ATOM 18 C LIG 1 -5.942 4.786 0.139 0.00 0.00 +0.125 A ATOM 19 C LIG 1 -5.862 5.002 1.528 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -4.612 4.906 2.165 0.00 0.00 +0.009 A ATOM 21 C LIG 1 -3.462 4.588 1.442 0.00 0.00 +0.006 A BRANCH 18 22 ATOM 22 O LIG 1 -7.189 4.901 -0.424 0.00 0.00 -0.495 OA ATOM 23 C LIG 1 -7.371 4.326 -1.712 0.00 0.00 +0.277 C ENDBRANCH 18 22 BRANCH 19 24 ATOM 24 C LIG 1 -7.077 5.339 2.357 0.00 0.00 +0.117 C BRANCH 24 25 ATOM 25 N LIG 1 -7.114 6.759 2.694 0.00 0.00 -0.326 NA ATOM 26 H LIG 1 -8.000 6.963 3.153 0.00 0.00 +0.119 HD ATOM 27 H LIG 1 -7.122 7.286 1.821 0.00 0.00 +0.119 HD ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 3 11 BRANCH 1 28 ATOM 28 C LIG 1 1.358 -1.633 -1.757 0.00 0.00 +0.141 C BRANCH 28 30 ATOM 29 C LIG 1 1.884 -4.071 -2.309 0.00 0.00 +0.006 C ATOM 30 C LIG 1 0.841 -2.962 -2.333 0.00 0.00 +0.025 C ENDBRANCH 28 30 BRANCH 28 31 ATOM 31 N LIG 1 2.435 -1.106 -2.628 0.00 0.00 -0.303 NA ATOM 32 H LIG 1 2.016 -0.405 -3.249 0.00 0.00 +0.123 HD BRANCH 31 33 ATOM 33 C LIG 1 3.549 -0.509 -1.884 0.00 0.00 +0.054 C ATOM 34 C LIG 1 4.678 -0.163 -2.857 0.00 0.00 +0.019 C ATOM 35 C LIG 1 5.950 0.292 -2.126 0.00 0.00 +0.010 C ATOM 36 C LIG 1 5.691 1.013 -0.770 0.00 0.00 -0.015 C ATOM 37 C LIG 1 6.813 2.024 -0.471 0.00 0.00 +0.091 C ATOM 38 N LIG 1 7.898 1.151 -0.027 0.00 0.00 -0.298 NA ATOM 39 C LIG 1 7.284 0.220 0.922 0.00 0.00 +0.085 C ATOM 40 C LIG 1 5.849 0.034 0.418 0.00 0.00 +0.023 C ATOM 41 C LIG 1 4.317 1.694 -0.793 0.00 0.00 +0.010 C ATOM 42 C LIG 1 3.155 0.731 -1.061 0.00 0.00 +0.019 C BRANCH 38 43 ATOM 43 C LIG 1 9.027 1.892 0.536 0.00 0.00 +0.119 C BRANCH 43 44 ATOM 44 C LIG 1 10.218 1.005 0.832 0.00 0.00 -0.033 A ATOM 45 C LIG 1 10.900 0.367 -0.216 0.00 0.00 +0.005 A ATOM 46 C LIG 1 11.999 -0.452 0.047 0.00 0.00 +0.000 A ATOM 47 C LIG 1 12.426 -0.646 1.359 0.00 0.00 +0.000 A ATOM 48 C LIG 1 11.755 -0.022 2.410 0.00 0.00 +0.000 A ATOM 49 C LIG 1 10.659 0.803 2.148 0.00 0.00 +0.005 A ENDBRANCH 43 44 ENDBRANCH 38 43 ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 1 28 BRANCH 6 50 ATOM 50 O LIG 1 -4.328 -3.624 0.477 0.00 0.00 -0.410 OA BRANCH 50 51 ATOM 51 C LIG 1 -5.574 -4.260 0.484 0.00 0.00 +0.152 A ATOM 52 C LIG 1 -6.339 -4.346 1.653 0.00 0.00 +0.086 A ATOM 53 CL LIG 1 -5.745 -3.608 3.105 0.00 0.00 -0.079 Cl ATOM 54 C LIG 1 -7.567 -5.043 1.643 0.00 0.00 -0.026 A ATOM 55 C LIG 1 -8.390 -5.133 2.903 0.00 0.00 +0.045 C ATOM 56 C LIG 1 -8.008 -5.633 0.432 0.00 0.00 -0.046 A ATOM 57 C LIG 1 -9.315 -6.372 0.333 0.00 0.00 +0.044 C ATOM 58 C LIG 1 -7.200 -5.554 -0.718 0.00 0.00 +0.007 A ATOM 59 C LIG 1 -5.984 -4.878 -0.694 0.00 0.00 +0.048 A ENDBRANCH 50 51 ENDBRANCH 6 50 TORSDOF 14