REMARK Name = BDB037930 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.921 1.047 2.620 0.00 0.00 +0.175 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -3.036 0.920 1.733 0.00 0.00 -0.375 OA BRANCH 2 6 ATOM 3 N LIG 1 -4.723 -1.996 -0.381 0.00 0.00 -0.299 N ATOM 4 C LIG 1 -3.381 -2.380 0.040 0.00 0.00 +0.110 C ATOM 5 C LIG 1 -2.877 -1.432 1.122 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -2.839 0.021 0.632 0.00 0.00 +0.121 C ATOM 7 C LIG 1 -3.923 0.317 -0.410 0.00 0.00 +0.050 C ATOM 8 C LIG 1 -5.130 -0.598 -0.238 0.00 0.00 +0.110 C BRANCH 3 14 ATOM 9 C LIG 1 -8.009 -3.429 -0.467 0.00 0.00 +0.147 A ATOM 10 C LIG 1 -7.747 -4.785 -0.357 0.00 0.00 +0.099 A ATOM 11 CL LIG 1 -8.974 -5.988 -0.320 0.00 0.00 -0.078 Cl ATOM 12 C LIG 1 -6.423 -5.134 -0.263 0.00 0.00 +0.137 A ATOM 13 N LIG 1 -5.412 -4.242 -0.266 0.00 0.00 -0.221 NA ATOM 14 C LIG 1 -5.731 -2.943 -0.365 0.00 0.00 +0.220 A ATOM 15 N LIG 1 -7.005 -2.528 -0.473 0.00 0.00 -0.198 NA BRANCH 9 16 ATOM 16 N LIG 1 -9.352 -2.988 -0.600 0.00 0.00 -0.298 N ATOM 17 H LIG 1 -9.953 -3.497 0.041 0.00 0.00 +0.154 HD BRANCH 16 26 ATOM 18 C LIG 1 -13.405 1.603 -0.437 0.00 0.00 +0.186 A ATOM 19 C LIG 1 -12.659 2.553 -1.347 0.00 0.00 +0.293 A ATOM 20 O LIG 1 -13.146 3.659 -1.587 0.00 0.00 -0.264 OA ATOM 21 N LIG 1 -11.432 2.137 -1.863 0.00 0.00 -0.308 N ATOM 22 C LIG 1 -10.712 3.048 -2.739 0.00 0.00 +0.152 C ATOM 23 C LIG 1 -10.876 0.861 -1.560 0.00 0.00 +0.052 A ATOM 24 C LIG 1 -11.582 -0.007 -0.720 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -11.064 -1.278 -0.414 0.00 0.00 +0.033 A ATOM 26 C LIG 1 -9.824 -1.698 -0.910 0.00 0.00 +0.033 A ATOM 27 C LIG 1 -9.133 -0.827 -1.756 0.00 0.00 +0.025 A ATOM 28 C LIG 1 -9.647 0.436 -2.076 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -12.866 0.405 -0.158 0.00 0.00 +0.061 A BRANCH 18 30 ATOM 30 O LIG 1 -14.610 2.079 0.045 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -15.272 1.409 1.102 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -18.340 -0.844 1.081 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -17.345 0.140 1.428 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -17.649 0.947 1.960 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -16.177 0.238 0.690 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -15.884 -0.566 -0.191 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 18 30 ENDBRANCH 16 26 ENDBRANCH 9 16 ENDBRANCH 3 14 ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 37 ATOM 37 C LIG 1 -0.874 2.068 2.129 0.00 0.00 +0.112 C BRANCH 37 38 ATOM 38 N LIG 1 -0.006 1.595 1.040 0.00 0.00 -0.298 NA ATOM 39 C LIG 1 0.966 0.574 1.446 0.00 0.00 +0.100 C ATOM 40 C LIG 1 1.764 0.005 0.238 0.00 0.00 +0.100 C ATOM 41 N LIG 1 1.863 0.920 -0.908 0.00 0.00 -0.296 NA ATOM 42 C LIG 1 1.921 2.316 -0.479 0.00 0.00 +0.100 C ATOM 43 C LIG 1 0.687 2.719 0.377 0.00 0.00 +0.100 C BRANCH 41 44 ATOM 44 C LIG 1 2.831 0.531 -1.932 0.00 0.00 +0.119 C BRANCH 44 45 ATOM 45 C LIG 1 4.292 0.564 -1.536 0.00 0.00 -0.033 A ATOM 46 C LIG 1 5.034 1.752 -1.620 0.00 0.00 +0.006 A ATOM 47 C LIG 1 6.382 1.778 -1.254 0.00 0.00 +0.017 A ATOM 48 C LIG 1 7.007 0.613 -0.805 0.00 0.00 +0.025 A ATOM 49 C LIG 1 6.282 -0.577 -0.724 0.00 0.00 +0.017 A ATOM 50 C LIG 1 4.934 -0.601 -1.088 0.00 0.00 +0.006 A BRANCH 48 51 ATOM 51 C LIG 1 8.387 0.634 -0.433 0.00 0.00 -0.061 C ATOM 52 C LIG 1 9.548 0.643 -0.123 0.00 0.00 -0.061 C BRANCH 52 53 ATOM 53 C LIG 1 10.931 0.643 0.239 0.00 0.00 +0.026 A ATOM 54 C LIG 1 11.874 0.083 -0.635 0.00 0.00 +0.022 A ATOM 55 C LIG 1 13.205 0.094 -0.255 0.00 0.00 -0.017 A ATOM 56 C LIG 1 14.409 -0.404 -0.981 0.00 0.00 +0.144 C ATOM 57 N LIG 1 15.480 -0.168 -0.023 0.00 0.00 -0.282 N ATOM 58 C LIG 1 15.039 0.528 1.090 0.00 0.00 +0.248 C ATOM 59 O LIG 1 15.696 0.997 1.997 0.00 0.00 -0.270 OA ATOM 60 C LIG 1 13.583 0.651 0.965 0.00 0.00 +0.042 A ATOM 61 C LIG 1 12.677 1.214 1.844 0.00 0.00 +0.014 A ATOM 62 C LIG 1 11.331 1.204 1.469 0.00 0.00 +0.017 A BRANCH 57 63 ATOM 63 C LIG 1 16.876 -0.385 -0.386 0.00 0.00 +0.163 C ATOM 64 C LIG 1 17.550 0.950 -0.705 0.00 0.00 +0.240 C ATOM 65 O LIG 1 17.166 1.677 -1.622 0.00 0.00 -0.273 OA ATOM 66 N LIG 1 18.578 1.341 0.114 0.00 0.00 -0.255 N ATOM 67 H LIG 1 18.979 2.245 -0.090 0.00 0.00 +0.158 HD ATOM 68 C LIG 1 18.976 0.785 1.301 0.00 0.00 +0.219 C ATOM 69 O LIG 1 19.826 1.340 1.993 0.00 0.00 -0.275 OA ATOM 70 C LIG 1 18.312 -0.500 1.729 0.00 0.00 +0.098 C ATOM 71 C LIG 1 17.682 -1.257 0.574 0.00 0.00 +0.041 C ENDBRANCH 57 63 ENDBRANCH 52 53 ENDBRANCH 48 51 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 15