REMARK Name = BDB038294 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.071 2.278 -0.462 0.00 0.00 -0.297 N ATOM 2 C LIG 1 1.522 1.106 0.299 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.436 0.653 1.302 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.833 0.259 0.645 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 -1.145 1.157 -0.494 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -0.378 2.501 -0.509 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.845 2.455 -2.736 0.00 0.00 +0.147 A ATOM 8 C LIG 1 3.337 3.258 -3.750 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 4.244 3.714 -5.140 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.050 3.700 -3.584 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.290 3.391 -2.518 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 1.826 2.598 -1.578 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.085 2.128 -1.668 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.166 1.947 -2.878 0.00 0.00 -0.298 N ATOM 15 H LIG 1 5.745 2.630 -3.357 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 10.359 -0.771 -1.175 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.804 -1.589 -0.035 0.00 0.00 +0.294 A ATOM 18 O LIG 1 10.604 -2.168 0.704 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.414 -1.660 0.122 0.00 0.00 -0.303 N ATOM 20 C LIG 1 7.549 -0.773 -0.609 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.102 0.061 -1.588 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.293 0.956 -2.314 0.00 0.00 +0.033 A ATOM 23 C LIG 1 5.918 1.068 -2.077 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.369 0.214 -1.126 0.00 0.00 +0.025 A ATOM 25 C LIG 1 6.168 -0.679 -0.392 0.00 0.00 +0.028 A ATOM 26 C LIG 1 9.529 0.005 -1.887 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 7.869 -2.559 1.165 0.00 0.00 +0.085 C ATOM 28 C LIG 1 8.084 -1.992 2.570 0.00 0.00 +0.030 C ATOM 29 C LIG 1 8.388 -4.001 1.060 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 11.723 -0.894 -1.376 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 12.352 -0.146 -2.406 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 13.076 2.859 -0.200 0.00 0.00 +0.128 C ATOM 33 N LIG 1 12.941 1.534 -0.745 0.00 0.00 -0.316 N ATOM 34 H LIG 1 12.826 0.754 -0.104 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 12.547 1.327 -2.051 0.00 0.00 +0.250 C ATOM 36 O LIG 1 12.392 2.226 -2.873 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 -1.923 0.155 1.624 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 C LIG 1 -2.997 -0.825 1.151 0.00 0.00 +0.004 C ATOM 39 C LIG 1 -4.113 -0.338 0.168 0.00 0.00 +0.014 C ATOM 40 C LIG 1 -5.072 -1.159 0.997 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -5.529 -2.484 0.467 0.00 0.00 +0.113 C ATOM 42 N LIG 1 -6.819 -1.859 0.268 0.00 0.00 -0.328 N ATOM 43 C LIG 1 -6.502 -0.739 1.122 0.00 0.00 +0.113 C ATOM 44 C LIG 1 -4.141 -1.111 2.179 0.00 0.00 +0.014 C BRANCH 42 45 ATOM 45 C LIG 1 -8.050 -2.508 0.050 0.00 0.00 +0.043 A ATOM 46 C LIG 1 -9.312 -1.966 0.280 0.00 0.00 +0.070 A ATOM 47 C LIG 1 -9.789 -0.665 0.790 0.00 0.00 +0.256 C ATOM 48 N LIG 1 -11.159 -0.703 0.804 0.00 0.00 -0.222 N ATOM 49 C LIG 1 -11.631 -1.886 0.326 0.00 0.00 +0.255 C ATOM 50 O LIG 1 -12.781 -2.235 0.143 0.00 0.00 -0.270 OA ATOM 51 O LIG 1 -9.108 0.274 1.151 0.00 0.00 -0.269 OA ATOM 52 C LIG 1 -10.465 -2.701 0.006 0.00 0.00 +0.051 A ATOM 53 C LIG 1 -10.453 -3.987 -0.502 0.00 0.00 +0.014 A ATOM 54 C LIG 1 -9.210 -4.552 -0.751 0.00 0.00 +0.003 A ATOM 55 C LIG 1 -8.036 -3.821 -0.484 0.00 0.00 +0.024 A BRANCH 48 56 ATOM 56 C LIG 1 -12.027 0.392 1.217 0.00 0.00 +0.171 C ATOM 57 C LIG 1 -11.705 0.790 2.656 0.00 0.00 +0.240 C ATOM 58 O LIG 1 -11.669 -0.021 3.581 0.00 0.00 -0.273 OA ATOM 59 N LIG 1 -11.408 2.112 2.878 0.00 0.00 -0.255 N ATOM 60 H LIG 1 -11.169 2.335 3.835 0.00 0.00 +0.158 HD ATOM 61 C LIG 1 -10.884 2.986 1.960 0.00 0.00 +0.219 C ATOM 62 O LIG 1 -10.303 4.004 2.327 0.00 0.00 -0.275 OA ATOM 63 C LIG 1 -10.996 2.610 0.502 0.00 0.00 +0.098 C ATOM 64 C LIG 1 -12.077 1.574 0.250 0.00 0.00 +0.041 C ENDBRANCH 48 56 ENDBRANCH 42 45 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11