REMARK Name = BDB019693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.069 -0.779 1.457 0.00 0.00 +0.126 A ATOM 2 N LIG 1 -0.947 0.049 0.384 0.00 0.00 -0.242 NA ATOM 3 C LIG 1 -2.076 0.367 -0.288 0.00 0.00 +0.074 A ATOM 4 C LIG 1 -3.327 -0.122 0.097 0.00 0.00 +0.034 A ATOM 5 C LIG 1 -3.438 -0.985 1.198 0.00 0.00 -0.024 A ATOM 6 C LIG 1 -2.274 -1.311 1.896 0.00 0.00 +0.038 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.906 1.236 -1.462 0.00 0.00 +0.022 A ATOM 8 C LIG 1 -1.216 2.463 -1.425 0.00 0.00 +0.050 A ATOM 9 C LIG 1 -0.585 2.987 -0.164 0.00 0.00 +0.066 C ATOM 10 N LIG 1 -1.064 3.266 -2.514 0.00 0.00 -0.224 NA ATOM 11 C LIG 1 -1.601 2.852 -3.677 0.00 0.00 +0.213 A ATOM 12 F LIG 1 -1.450 3.643 -4.748 0.00 0.00 -0.184 F ATOM 13 C LIG 1 -2.294 1.669 -3.824 0.00 0.00 +0.060 A ATOM 14 C LIG 1 -2.447 0.856 -2.704 0.00 0.00 +0.016 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 1.319 -0.508 1.651 0.00 0.00 -0.304 N ATOM 16 H LIG 1 1.179 0.054 0.816 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 0.200 -1.102 2.186 0.00 0.00 +0.263 C ATOM 18 O LIG 1 0.204 -1.832 3.169 0.00 0.00 -0.269 OA BRANCH 15 19 ATOM 19 C LIG 1 2.654 -0.680 2.189 0.00 0.00 +0.101 C ATOM 20 C LIG 1 2.839 0.103 3.492 0.00 0.00 +0.033 C BRANCH 19 23 ATOM 21 C LIG 1 4.742 1.386 -0.280 0.00 0.00 +0.124 A ATOM 22 C LIG 1 3.814 1.039 0.707 0.00 0.00 +0.051 A ATOM 23 C LIG 1 3.678 -0.288 1.141 0.00 0.00 -0.021 A ATOM 24 C LIG 1 4.494 -1.264 0.555 0.00 0.00 +0.051 A ATOM 25 C LIG 1 5.430 -0.930 -0.429 0.00 0.00 +0.124 A ATOM 26 C LIG 1 5.553 0.399 -0.844 0.00 0.00 +0.091 A BRANCH 21 28 ATOM 27 C LIG 1 5.607 3.123 -1.660 0.00 0.00 +0.277 C ATOM 28 O LIG 1 4.755 2.718 -0.596 0.00 0.00 -0.495 OA ENDBRANCH 21 28 BRANCH 25 29 ATOM 29 O LIG 1 6.156 -1.990 -0.900 0.00 0.00 -0.495 OA ATOM 30 C LIG 1 7.123 -1.718 -1.905 0.00 0.00 +0.277 C ENDBRANCH 25 29 ENDBRANCH 19 23 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 31 ATOM 31 C LIG 1 -4.773 -1.529 1.646 0.00 0.00 +0.158 C BRANCH 31 32 ATOM 32 N LIG 1 -5.483 -2.194 0.564 0.00 0.00 -0.330 N ATOM 33 C LIG 1 -6.633 -1.771 -0.064 0.00 0.00 +0.107 A ATOM 34 C LIG 1 -7.370 -0.530 0.284 0.00 0.00 +0.086 C ATOM 35 N LIG 1 -6.978 -2.619 -1.012 0.00 0.00 -0.241 NA ATOM 36 C LIG 1 -6.053 -3.627 -0.975 0.00 0.00 +0.130 A ATOM 37 C LIG 1 -5.118 -3.390 0.001 0.00 0.00 +0.107 A ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 8