REMARK Name = BDB012023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.435 0.432 -0.052 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -3.213 1.511 0.267 0.00 0.00 -0.323 N ATOM 3 H LIG 1 -4.199 1.508 0.467 0.00 0.00 +0.169 HD ATOM 4 C LIG 1 -2.417 2.617 0.288 0.00 0.00 +0.160 A ATOM 5 C LIG 1 -1.145 2.167 -0.038 0.00 0.00 +0.130 A ATOM 6 C LIG 1 -0.067 3.096 -0.089 0.00 0.00 +0.075 A ATOM 7 C LIG 1 -0.465 4.434 0.180 0.00 0.00 +0.059 A ATOM 8 C LIG 1 -1.794 4.743 0.494 0.00 0.00 +0.130 A ATOM 9 BR LIG 1 0.732 5.912 0.044 0.00 0.00 -0.047 Br ATOM 10 N LIG 1 -2.821 3.864 0.573 0.00 0.00 -0.235 NA ATOM 11 N LIG 1 -1.183 0.800 -0.244 0.00 0.00 -0.224 NA ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 -0.668 -2.215 -0.736 0.00 0.00 +0.068 C ATOM 13 C LIG 1 -2.128 -2.165 -0.482 0.00 0.00 +0.071 A ATOM 14 C LIG 1 -2.928 -1.037 -0.177 0.00 0.00 +0.061 A ATOM 15 C LIG 1 -4.214 -1.522 -0.017 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -5.495 -0.849 0.309 0.00 0.00 +0.066 C ATOM 17 N LIG 1 -4.107 -2.877 -0.233 0.00 0.00 -0.271 N ATOM 18 C LIG 1 -5.162 -3.864 -0.182 0.00 0.00 +0.172 C ATOM 19 N LIG 1 -2.859 -3.285 -0.520 0.00 0.00 -0.176 NA ENDBRANCH 1 14 BRANCH 6 20 ATOM 20 N LIG 1 1.268 2.760 -0.399 0.00 0.00 -0.325 N ATOM 21 C LIG 1 1.490 1.531 -1.189 0.00 0.00 +0.120 C ATOM 22 C LIG 1 2.995 1.383 -1.516 0.00 0.00 +0.103 C ATOM 23 N LIG 1 3.873 1.343 -0.332 0.00 0.00 -0.295 NA ATOM 24 C LIG 1 3.171 1.734 0.901 0.00 0.00 +0.103 C ATOM 25 C LIG 1 2.239 2.957 0.706 0.00 0.00 +0.120 C BRANCH 23 26 ATOM 26 C LIG 1 4.715 0.153 -0.213 0.00 0.00 +0.121 C BRANCH 26 27 ATOM 27 C LIG 1 4.024 -1.149 0.108 0.00 0.00 -0.015 A ATOM 28 C LIG 1 3.861 -1.565 1.427 0.00 0.00 +0.115 A ATOM 29 N LIG 1 3.262 -2.720 1.798 0.00 0.00 -0.263 NA ATOM 30 C LIG 1 2.801 -3.508 0.804 0.00 0.00 +0.111 A ATOM 31 C LIG 1 2.919 -3.197 -0.539 0.00 0.00 +0.020 A ATOM 32 C LIG 1 3.541 -2.001 -0.889 0.00 0.00 +0.008 A ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 6 20 TORSDOF 4