REMARK Name = BDB038291 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.849 0.899 1.654 0.00 0.00 -0.299 N ATOM 2 C LIG 1 1.621 1.615 2.002 0.00 0.00 +0.110 C ATOM 3 C LIG 1 0.750 1.845 0.765 0.00 0.00 +0.050 C ATOM 4 C LIG 1 0.725 0.576 -0.087 0.00 0.00 +0.122 C ATOM 5 C LIG 1 2.134 0.211 -0.581 0.00 0.00 +0.050 C ATOM 6 C LIG 1 3.236 0.870 0.250 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.826 -1.816 2.910 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.170 -2.143 4.086 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 4.667 -3.417 5.126 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.072 -1.380 4.392 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.624 -0.373 3.617 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.289 -0.118 2.479 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.379 -0.816 2.120 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.009 -2.515 2.565 0.00 0.00 -0.298 N ATOM 15 H LIG 1 5.911 -3.508 2.742 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 9.607 1.159 -0.793 0.00 0.00 +0.186 A ATOM 17 C LIG 1 10.601 0.113 -1.229 0.00 0.00 +0.294 A ATOM 18 O LIG 1 11.587 0.484 -1.873 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 10.371 -1.227 -0.877 0.00 0.00 -0.303 N ATOM 20 C LIG 1 9.253 -1.588 -0.049 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.365 -0.587 0.372 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.276 -0.888 1.215 0.00 0.00 +0.033 A ATOM 23 C LIG 1 7.029 -2.188 1.655 0.00 0.00 +0.033 A ATOM 24 C LIG 1 7.915 -3.182 1.238 0.00 0.00 +0.025 A ATOM 25 C LIG 1 9.001 -2.889 0.396 0.00 0.00 +0.028 A ATOM 26 C LIG 1 8.560 0.798 -0.040 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 11.360 -2.211 -1.369 0.00 0.00 +0.085 C ATOM 28 C LIG 1 12.230 -2.819 -0.265 0.00 0.00 +0.030 C ATOM 29 C LIG 1 10.783 -3.236 -2.350 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 9.887 2.445 -1.215 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 9.168 3.522 -0.633 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 12.077 4.164 -0.340 0.00 0.00 +0.128 C ATOM 33 N LIG 1 11.085 5.119 -0.778 0.00 0.00 -0.316 N ATOM 34 H LIG 1 11.409 5.996 -1.166 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 9.767 4.864 -1.048 0.00 0.00 +0.250 C ATOM 36 O LIG 1 9.080 5.753 -1.557 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 O LIG 1 -0.126 0.733 -1.229 0.00 0.00 -0.371 OA BRANCH 37 38 ATOM 38 C LIG 1 -1.554 0.687 -0.992 0.00 0.00 +0.147 C ATOM 39 C LIG 1 -2.447 0.443 -2.235 0.00 0.00 +0.117 C ATOM 40 N LIG 1 -3.357 -0.346 -1.351 0.00 0.00 -0.294 NA ATOM 41 C LIG 1 -2.169 -0.649 -0.504 0.00 0.00 +0.117 C BRANCH 40 42 ATOM 42 C LIG 1 -3.859 -1.557 -2.033 0.00 0.00 +0.060 C ATOM 43 C LIG 1 -4.905 -1.188 -3.102 0.00 0.00 +0.038 C ATOM 44 C LIG 1 -6.182 -0.619 -2.482 0.00 0.00 +0.106 C ATOM 45 N LIG 1 -6.746 -1.586 -1.522 0.00 0.00 -0.330 N ATOM 46 C LIG 1 -5.808 -1.934 -0.433 0.00 0.00 +0.106 C ATOM 47 C LIG 1 -4.525 -2.517 -1.028 0.00 0.00 +0.038 C BRANCH 45 48 ATOM 48 C LIG 1 -8.046 -1.327 -1.044 0.00 0.00 +0.030 A ATOM 49 C LIG 1 -8.636 -0.053 -1.070 0.00 0.00 +0.037 A ATOM 50 C LIG 1 -9.916 0.084 -0.565 0.00 0.00 +0.051 A ATOM 51 C LIG 1 -10.757 1.272 -0.451 0.00 0.00 +0.255 C ATOM 52 N LIG 1 -11.919 0.876 0.155 0.00 0.00 -0.222 N ATOM 53 C LIG 1 -11.928 -0.472 0.388 0.00 0.00 +0.254 C ATOM 54 O LIG 1 -12.812 -1.164 0.853 0.00 0.00 -0.270 OA ATOM 55 O LIG 1 -10.433 2.383 -0.826 0.00 0.00 -0.270 OA ATOM 56 C LIG 1 -10.629 -0.979 -0.051 0.00 0.00 +0.050 A ATOM 57 C LIG 1 -10.102 -2.251 -0.018 0.00 0.00 +0.015 A ATOM 58 C LIG 1 -8.804 -2.412 -0.520 0.00 0.00 +0.024 A BRANCH 52 59 ATOM 59 C LIG 1 -13.055 1.765 0.339 0.00 0.00 +0.171 C ATOM 60 C LIG 1 -14.093 1.503 -0.756 0.00 0.00 +0.240 C ATOM 61 O LIG 1 -13.832 0.980 -1.838 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 -15.366 1.955 -0.489 0.00 0.00 -0.255 N ATOM 63 H LIG 1 -16.052 1.793 -1.213 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 -15.852 2.453 0.695 0.00 0.00 +0.219 C ATOM 65 O LIG 1 -17.037 2.746 0.820 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 -14.844 2.675 1.799 0.00 0.00 +0.098 C ATOM 67 C LIG 1 -13.706 1.669 1.716 0.00 0.00 +0.041 C ENDBRANCH 52 59 ENDBRANCH 45 48 ENDBRANCH 40 42 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 12