REMARK Name = BDB038183 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.763 1.370 -3.305 0.00 0.00 +0.147 A ATOM 2 C LIG 1 -3.351 1.505 -4.624 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 -4.274 0.944 -5.962 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 -2.147 2.132 -4.821 0.00 0.00 +0.137 A ATOM 5 N LIG 1 -1.377 2.595 -3.819 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 -1.810 2.403 -2.563 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -2.985 1.805 -2.293 0.00 0.00 -0.198 NA ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 -1.042 2.862 -1.499 0.00 0.00 -0.300 N ATOM 9 C LIG 1 0.267 3.431 -1.813 0.00 0.00 +0.108 C ATOM 10 C LIG 1 1.317 2.329 -1.955 0.00 0.00 +0.024 C ATOM 11 C LIG 1 1.346 1.411 -0.716 0.00 0.00 +0.006 C ATOM 12 C LIG 1 -0.071 0.883 -0.413 0.00 0.00 +0.024 C ATOM 13 C LIG 1 -1.077 2.032 -0.294 0.00 0.00 +0.108 C BRANCH 11 14 ATOM 14 C LIG 1 2.364 0.271 -0.942 0.00 0.00 +0.088 C BRANCH 14 15 ATOM 15 N LIG 1 2.452 -0.711 0.151 0.00 0.00 -0.302 NA ATOM 16 C LIG 1 3.258 -1.880 -0.240 0.00 0.00 +0.085 C ATOM 17 C LIG 1 4.765 -1.606 -0.300 0.00 0.00 +0.023 C ATOM 18 C LIG 1 5.266 -1.029 1.031 0.00 0.00 +0.022 C ATOM 19 C LIG 1 4.420 0.190 1.436 0.00 0.00 +0.023 C ATOM 20 C LIG 1 2.929 -0.164 1.429 0.00 0.00 +0.085 C BRANCH 18 21 ATOM 21 C LIG 1 6.760 -0.763 0.983 0.00 0.00 -0.041 A ATOM 22 C LIG 1 7.644 -1.721 1.497 0.00 0.00 +0.051 A ATOM 23 C LIG 1 9.032 -1.521 1.458 0.00 0.00 +0.142 A ATOM 24 C LIG 1 9.587 -0.377 0.857 0.00 0.00 +0.079 A ATOM 25 C LIG 1 8.693 0.579 0.352 0.00 0.00 +0.027 A ATOM 26 C LIG 1 7.304 0.390 0.409 0.00 0.00 +0.006 A BRANCH 24 27 ATOM 27 N LIG 1 11.002 -0.173 0.712 0.00 0.00 -0.251 N ATOM 28 C LIG 1 11.577 1.090 0.856 0.00 0.00 +0.313 C ATOM 29 O LIG 1 10.986 2.129 1.143 0.00 0.00 -0.252 OA ATOM 30 N LIG 1 12.939 1.140 0.676 0.00 0.00 -0.240 N ATOM 31 H LIG 1 13.361 2.046 0.817 0.00 0.00 +0.159 HD ATOM 32 C LIG 1 13.705 0.223 0.012 0.00 0.00 +0.222 C ATOM 33 O LIG 1 14.870 0.459 -0.297 0.00 0.00 -0.275 OA ATOM 34 C LIG 1 13.007 -1.038 -0.394 0.00 0.00 +0.115 C ATOM 35 C LIG 1 11.888 -1.325 0.585 0.00 0.00 +0.124 C ENDBRANCH 24 27 BRANCH 23 36 ATOM 36 O LIG 1 9.824 -2.484 2.038 0.00 0.00 -0.493 OA ATOM 37 C LIG 1 9.858 -2.301 3.458 0.00 0.00 +0.277 C ENDBRANCH 23 36 ENDBRANCH 18 21 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 6 8 BRANCH 1 38 ATOM 38 N LIG 1 -5.049 0.829 -3.042 0.00 0.00 -0.298 N ATOM 39 H LIG 1 -5.287 0.107 -3.717 0.00 0.00 +0.154 HD BRANCH 38 47 ATOM 40 C LIG 1 -10.012 -0.743 0.146 0.00 0.00 +0.186 A ATOM 41 C LIG 1 -9.716 0.034 1.404 0.00 0.00 +0.294 A ATOM 42 O LIG 1 -10.524 -0.046 2.334 0.00 0.00 -0.264 OA ATOM 43 N LIG 1 -8.545 0.804 1.466 0.00 0.00 -0.303 N ATOM 44 C LIG 1 -7.619 0.824 0.368 0.00 0.00 +0.053 A ATOM 45 C LIG 1 -7.899 0.064 -0.775 0.00 0.00 +0.004 A ATOM 46 C LIG 1 -7.017 0.057 -1.875 0.00 0.00 +0.033 A ATOM 47 C LIG 1 -5.831 0.802 -1.876 0.00 0.00 +0.033 A ATOM 48 C LIG 1 -5.568 1.568 -0.746 0.00 0.00 +0.025 A ATOM 49 C LIG 1 -6.436 1.570 0.360 0.00 0.00 +0.028 A ATOM 50 C LIG 1 -9.124 -0.724 -0.860 0.00 0.00 +0.061 A BRANCH 43 51 ATOM 51 C LIG 1 -8.330 1.569 2.712 0.00 0.00 +0.085 C ATOM 52 C LIG 1 -7.133 1.089 3.539 0.00 0.00 +0.030 C ATOM 53 C LIG 1 -8.403 3.090 2.530 0.00 0.00 +0.030 C ENDBRANCH 43 51 BRANCH 40 54 ATOM 54 O LIG 1 -11.208 -1.442 0.157 0.00 0.00 -0.477 OA BRANCH 54 55 ATOM 55 C LIG 1 -11.581 -2.221 -0.970 0.00 0.00 +0.324 C BRANCH 55 59 ATOM 56 C LIG 1 -9.820 -5.353 0.270 0.00 0.00 +0.128 C ATOM 57 N LIG 1 -10.582 -4.136 0.161 0.00 0.00 -0.316 N ATOM 58 H LIG 1 -10.685 -3.545 0.982 0.00 0.00 +0.148 HD ATOM 59 C LIG 1 -10.839 -3.555 -1.062 0.00 0.00 +0.250 C ATOM 60 O LIG 1 -10.533 -4.063 -2.138 0.00 0.00 -0.272 OA ENDBRANCH 55 59 ENDBRANCH 54 55 ENDBRANCH 40 54 ENDBRANCH 38 47 ENDBRANCH 1 38 TORSDOF 12