REMARK Name = BDB040670 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.436 -1.774 -1.727 0.00 0.00 -0.215 N ATOM 2 C LIG 1 0.503 -2.196 -0.825 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.294 -2.486 0.346 0.00 0.00 -0.272 OA ATOM 4 C LIG 1 1.858 -2.210 -1.544 0.00 0.00 +0.138 C ATOM 5 C LIG 1 2.853 -1.241 -0.973 0.00 0.00 -0.012 A ATOM 6 C LIG 1 3.841 -1.925 -0.258 0.00 0.00 -0.041 A ATOM 7 C LIG 1 4.864 -1.245 0.388 0.00 0.00 +0.012 A ATOM 8 C LIG 1 4.907 0.156 0.311 0.00 0.00 -0.012 A ATOM 9 C LIG 1 3.903 0.836 -0.412 0.00 0.00 +0.009 A ATOM 10 C LIG 1 3.577 -3.399 -0.250 0.00 0.00 +0.038 C ATOM 11 C LIG 1 2.869 0.143 -1.051 0.00 0.00 +0.007 A ATOM 12 C LIG 1 2.598 -3.550 -1.426 0.00 0.00 +0.045 C ATOM 13 N LIG 1 1.456 -1.898 -2.889 0.00 0.00 -0.281 N ATOM 14 H LIG 1 2.087 -1.596 -3.619 0.00 0.00 +0.152 HD ATOM 15 C LIG 1 0.132 -1.527 -2.938 0.00 0.00 +0.310 C ATOM 16 O LIG 1 -0.412 -1.047 -3.918 0.00 0.00 -0.252 OA ENDROOT BRANCH 8 17 ATOM 17 C LIG 1 5.973 0.888 0.976 0.00 0.00 +0.056 A ATOM 18 C LIG 1 7.297 0.517 1.305 0.00 0.00 +0.240 A ATOM 19 F LIG 1 7.840 -0.673 1.011 0.00 0.00 -0.182 F ATOM 20 N LIG 1 7.976 1.475 1.939 0.00 0.00 -0.141 NA ATOM 21 N LIG 1 7.081 2.474 2.026 0.00 0.00 -0.271 N ATOM 22 C LIG 1 7.457 3.708 2.673 0.00 0.00 +0.172 C ATOM 23 C LIG 1 5.870 2.175 1.469 0.00 0.00 +0.119 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -1.795 -1.422 -1.387 0.00 0.00 +0.213 C BRANCH 24 26 ATOM 25 N LIG 1 -3.073 0.628 -0.666 0.00 0.00 -0.279 N ATOM 26 C LIG 1 -1.827 0.044 -0.921 0.00 0.00 +0.235 C ATOM 27 O LIG 1 -0.788 0.682 -0.733 0.00 0.00 -0.274 OA BRANCH 25 31 ATOM 28 C LIG 1 -3.416 3.015 2.899 0.00 0.00 +0.105 C ATOM 29 N LIG 1 -3.280 3.301 1.474 0.00 0.00 -0.301 NA ATOM 30 C LIG 1 -2.168 2.523 0.887 0.00 0.00 +0.120 C ATOM 31 C LIG 1 -3.101 2.131 -0.294 0.00 0.00 +0.158 C ATOM 32 C LIG 1 -4.250 2.525 0.681 0.00 0.00 +0.120 C BRANCH 31 33 ATOM 33 C LIG 1 -3.010 3.028 -1.519 0.00 0.00 +0.413 C ATOM 34 F LIG 1 -1.875 2.810 -2.222 0.00 0.00 -0.168 F ATOM 35 F LIG 1 -3.066 4.347 -1.225 0.00 0.00 -0.168 F ATOM 36 F LIG 1 -4.051 2.760 -2.353 0.00 0.00 -0.168 F ENDBRANCH 31 33 ENDBRANCH 25 31 BRANCH 25 37 ATOM 37 C LIG 1 -4.328 0.047 -1.158 0.00 0.00 +0.144 C BRANCH 37 38 ATOM 38 C LIG 1 -4.805 -1.162 -0.383 0.00 0.00 -0.030 A ATOM 39 C LIG 1 -5.582 -2.131 -1.042 0.00 0.00 +0.008 A ATOM 40 C LIG 1 -6.061 -3.247 -0.355 0.00 0.00 +0.038 A ATOM 41 C LIG 1 -5.776 -3.395 0.996 0.00 0.00 +0.123 A ATOM 42 F LIG 1 -6.237 -4.465 1.655 0.00 0.00 -0.205 F ATOM 43 C LIG 1 -5.024 -2.444 1.674 0.00 0.00 +0.038 A ATOM 44 C LIG 1 -4.545 -1.325 0.989 0.00 0.00 +0.008 A ENDBRANCH 37 38 ENDBRANCH 25 37 ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 7