REMARK Name = BDB037469 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.146 2.682 0.428 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.806 2.282 0.476 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -0.368 0.978 0.373 0.00 0.00 +0.035 A ATOM 4 C LIG 1 1.018 1.004 0.684 0.00 0.00 +0.153 A ATOM 5 N LIG 1 1.399 2.261 0.975 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -1.271 -0.155 0.040 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -2.726 0.211 0.387 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.358 3.039 0.566 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -3.102 1.694 0.130 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.254 1.984 -0.218 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.989 -0.472 -1.427 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.393 -1.710 -1.743 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.119 -2.057 -3.066 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -0.437 -1.170 -4.085 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -0.178 -1.503 -5.356 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -1.025 0.056 -3.804 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.305 0.405 -2.481 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 0.644 4.359 0.123 0.00 0.00 +0.067 A ATOM 19 C LIG 1 1.723 5.055 0.690 0.00 0.00 +0.028 A ATOM 20 C LIG 1 2.042 6.336 0.237 0.00 0.00 +0.002 A ATOM 21 C LIG 1 1.304 6.917 -0.793 0.00 0.00 +0.000 A ATOM 22 C LIG 1 0.252 6.216 -1.382 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -0.075 4.934 -0.934 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -3.733 -0.642 -0.252 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -4.514 -0.158 -0.684 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.849 -1.974 0.061 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -3.111 -2.539 0.860 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.954 -2.719 -0.601 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.476 -3.849 0.044 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -6.513 -4.594 -0.543 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -7.008 -4.195 -1.794 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -6.482 -3.077 -2.444 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.454 -2.341 -1.852 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -7.056 -5.811 0.163 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -7.401 -5.557 1.456 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -6.159 -6.833 0.207 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -8.175 -6.322 -0.424 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 4 38 ATOM 38 C LIG 1 1.929 -0.159 0.750 0.00 0.00 +0.268 C ATOM 39 N LIG 1 3.260 -0.016 0.326 0.00 0.00 -0.283 N ATOM 40 O LIG 1 1.499 -1.249 1.127 0.00 0.00 -0.268 OA BRANCH 39 41 ATOM 41 C LIG 1 4.121 -1.199 0.338 0.00 0.00 +0.110 C BRANCH 41 42 ATOM 42 C LIG 1 4.993 -1.253 1.594 0.00 0.00 +0.034 C BRANCH 42 43 ATOM 43 C LIG 1 5.857 -2.520 1.598 0.00 0.00 +0.085 C BRANCH 43 44 ATOM 44 N LIG 1 6.686 -2.641 2.809 0.00 0.00 -0.308 NA ATOM 45 C LIG 1 7.221 -4.002 2.916 0.00 0.00 +0.104 C ATOM 46 C LIG 1 7.791 -1.680 2.821 0.00 0.00 +0.104 C ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 39 41 BRANCH 39 47 ATOM 47 C LIG 1 3.849 1.236 -0.166 0.00 0.00 +0.227 C BRANCH 47 48 ATOM 48 C LIG 1 3.333 1.633 -1.490 0.00 0.00 +0.082 C ATOM 49 N LIG 1 2.935 1.939 -2.537 0.00 0.00 -0.195 NA ENDBRANCH 47 48 ENDBRANCH 39 47 ENDBRANCH 4 38 BRANCH 1 51 ATOM 50 C LIG 1 -3.432 4.027 2.068 0.00 0.00 +0.025 C ATOM 51 C LIG 1 -2.658 4.014 0.753 0.00 0.00 +0.112 C ENDBRANCH 1 51 TORSDOF 13