REMARK Name = BDB038295 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.328 0.144 -2.064 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -0.045 0.776 -2.329 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.996 0.363 -1.287 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.406 0.204 0.133 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.937 0.948 0.246 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.950 0.387 -0.761 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -3.072 -2.851 -2.971 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -2.166 -3.487 -3.805 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -2.463 -5.015 -4.535 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -0.986 -2.823 -4.027 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -0.685 -1.631 -3.475 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -1.595 -1.076 -2.660 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -2.778 -1.659 -2.409 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -4.338 -3.442 -2.732 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -4.244 -4.439 -2.571 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -8.297 1.036 -1.339 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.347 0.166 -0.693 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -10.430 0.688 -0.410 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -9.046 -1.178 -0.445 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -7.870 -1.778 -1.013 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -6.934 -0.960 -1.657 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -5.761 -1.502 -2.212 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -5.483 -2.869 -2.149 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.438 -3.690 -1.549 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -7.610 -3.156 -0.987 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -7.159 0.476 -1.772 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -10.023 -2.000 0.302 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -10.455 -1.374 1.637 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -11.233 -2.364 -0.559 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -8.614 2.379 -1.422 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -7.678 3.266 -2.021 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -10.155 6.113 -1.527 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -9.445 4.863 -1.459 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -9.958 4.013 -1.222 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -8.221 4.694 -2.066 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -7.598 5.607 -2.602 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 C LIG 1 1.385 0.669 1.231 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 2.739 0.089 1.121 0.00 0.00 -0.301 NA ATOM 39 C LIG 1 3.680 0.827 1.989 0.00 0.00 +0.103 C ATOM 40 C LIG 1 5.160 0.626 1.606 0.00 0.00 +0.120 C ATOM 41 N LIG 1 5.780 -0.528 2.265 0.00 0.00 -0.329 N ATOM 42 C LIG 1 5.075 -1.810 2.344 0.00 0.00 +0.106 C ATOM 43 C LIG 1 4.087 -2.046 1.206 0.00 0.00 +0.034 C ATOM 44 C LIG 1 2.740 -1.351 1.413 0.00 0.00 +0.086 C BRANCH 41 45 ATOM 45 C LIG 1 7.150 -0.513 2.530 0.00 0.00 +0.032 A ATOM 46 C LIG 1 8.052 0.254 1.771 0.00 0.00 +0.050 A ATOM 47 C LIG 1 9.437 0.279 2.031 0.00 0.00 +0.081 A ATOM 48 C LIG 1 9.929 -0.470 3.112 0.00 0.00 +0.142 A ATOM 49 C LIG 1 9.052 -1.231 3.888 0.00 0.00 +0.049 A ATOM 50 C LIG 1 7.686 -1.258 3.589 0.00 0.00 +0.027 A BRANCH 47 51 ATOM 51 N LIG 1 10.300 1.080 1.216 0.00 0.00 -0.251 N ATOM 52 C LIG 1 11.499 0.569 0.716 0.00 0.00 +0.313 C ATOM 53 O LIG 1 11.902 -0.587 0.816 0.00 0.00 -0.252 OA ATOM 54 N LIG 1 12.261 1.468 0.004 0.00 0.00 -0.240 N ATOM 55 H LIG 1 13.116 1.097 -0.381 0.00 0.00 +0.159 HD ATOM 56 C LIG 1 12.091 2.821 -0.075 0.00 0.00 +0.222 C ATOM 57 O LIG 1 12.910 3.542 -0.638 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 10.892 3.373 0.637 0.00 0.00 +0.115 C ATOM 59 C LIG 1 9.800 2.326 0.656 0.00 0.00 +0.124 C ENDBRANCH 47 51 BRANCH 48 60 ATOM 60 O LIG 1 11.241 -0.310 3.490 0.00 0.00 -0.493 OA ATOM 61 C LIG 1 11.907 -1.544 3.757 0.00 0.00 +0.277 C ENDBRANCH 48 60 ENDBRANCH 41 45 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 12