REMARK Name = BDB016821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.444 1.464 0.400 0.00 0.00 +0.144 A ATOM 2 N LIG 1 1.887 0.382 -0.301 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.544 0.481 -0.111 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -0.715 -0.194 -0.485 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -1.721 0.766 0.107 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -1.075 1.846 0.790 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.559 2.799 1.378 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.336 1.611 0.610 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.494 2.230 0.926 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.102 0.623 -0.059 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -3.647 -0.271 -0.913 0.00 0.00 +0.118 A ATOM 12 N LIG 1 -5.031 -0.373 -1.042 0.00 0.00 -0.282 N ATOM 13 C LIG 1 -5.932 0.406 -0.342 0.00 0.00 +0.203 A ATOM 14 N LIG 1 -7.157 0.077 -0.696 0.00 0.00 -0.126 NA ATOM 15 N LIG 1 -7.076 -0.929 -1.630 0.00 0.00 -0.134 NA ATOM 16 C LIG 1 -5.395 1.355 0.574 0.00 0.00 +0.166 A ATOM 17 C LIG 1 -5.803 -1.199 -1.831 0.00 0.00 +0.135 A ATOM 18 C LIG 1 -5.261 -2.223 -2.751 0.00 0.00 +0.088 C ATOM 19 C LIG 1 -4.050 1.450 0.706 0.00 0.00 +0.074 A BRANCH 16 20 ATOM 20 O LIG 1 -6.352 2.078 1.244 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 -5.915 3.076 2.158 0.00 0.00 +0.277 C ENDBRANCH 16 20 ENDBRANCH 5 10 BRANCH 4 22 ATOM 22 C LIG 1 -0.837 -1.597 0.089 0.00 0.00 -0.021 A ATOM 23 C LIG 1 -0.955 -2.703 -0.773 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -1.072 -3.998 -0.262 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.070 -4.203 1.115 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -1.210 -5.798 1.741 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -0.955 -3.124 1.986 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -0.838 -1.828 1.477 0.00 0.00 +0.007 A ENDBRANCH 4 22 BRANCH 1 32 ATOM 29 C LIG 1 6.556 2.279 0.714 0.00 0.00 +0.214 A ATOM 30 N LIG 1 6.092 1.128 1.248 0.00 0.00 -0.221 NA ATOM 31 C LIG 1 4.759 0.910 1.147 0.00 0.00 +0.126 A ATOM 32 C LIG 1 3.869 1.763 0.503 0.00 0.00 +0.036 A ATOM 33 C LIG 1 4.384 2.948 -0.023 0.00 0.00 +0.018 A ATOM 34 C LIG 1 5.749 3.211 0.079 0.00 0.00 +0.068 A BRANCH 29 36 ATOM 35 C LIG 1 8.655 1.611 1.498 0.00 0.00 +0.279 C ATOM 36 O LIG 1 7.901 2.579 0.777 0.00 0.00 -0.480 OA ENDBRANCH 29 36 ENDBRANCH 1 32 BRANCH 2 37 ATOM 37 C LIG 1 2.626 -0.565 -1.132 0.00 0.00 +0.083 C ATOM 38 C LIG 1 2.035 -0.722 -2.534 0.00 0.00 +0.030 C ATOM 39 C LIG 1 2.809 -1.916 -0.444 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6