REMARK Name = BDB020875 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.483 1.600 -0.294 0.00 0.00 +0.088 C ATOM 2 C LIG 1 1.644 1.488 -1.583 0.00 0.00 +0.112 C ATOM 3 C LIG 1 0.206 1.972 -1.378 0.00 0.00 +0.122 C ATOM 4 N LIG 1 -0.417 1.436 -0.171 0.00 0.00 -0.299 N ATOM 5 C LIG 1 -1.793 1.682 -0.091 0.00 0.00 +0.233 C ATOM 6 O LIG 1 -2.271 2.804 -0.262 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 0.335 1.748 1.034 0.00 0.00 +0.109 C ATOM 8 C LIG 1 1.726 1.138 0.957 0.00 0.00 +0.042 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 4.293 3.252 0.232 0.00 0.00 +0.269 C ATOM 10 N LIG 1 2.980 2.964 -0.121 0.00 0.00 -0.306 N ATOM 11 H LIG 1 2.336 3.753 -0.070 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 5.154 2.374 0.291 0.00 0.00 -0.268 OA BRANCH 9 16 ATOM 13 C LIG 1 6.257 8.002 1.427 0.00 0.00 +0.053 C ATOM 14 C LIG 1 5.401 6.847 1.051 0.00 0.00 +0.007 A ATOM 15 S LIG 1 6.056 5.266 0.937 0.00 0.00 -0.068 S ATOM 16 C LIG 1 4.511 4.670 0.506 0.00 0.00 +0.163 A ATOM 17 N LIG 1 3.540 5.566 0.439 0.00 0.00 -0.242 NA ATOM 18 C LIG 1 4.053 6.811 0.752 0.00 0.00 +0.122 A ENDBRANCH 9 16 ENDBRANCH 1 10 BRANCH 2 19 ATOM 19 C LIG 1 1.680 0.060 -2.122 0.00 0.00 +0.220 C ATOM 20 N LIG 1 2.930 -0.330 -2.562 0.00 0.00 -0.311 N ATOM 21 H LIG 1 3.722 0.281 -2.412 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 0.695 -0.670 -2.178 0.00 0.00 -0.275 OA BRANCH 20 23 ATOM 23 C LIG 1 3.219 -1.710 -2.883 0.00 0.00 +0.139 C BRANCH 23 24 ATOM 24 C LIG 1 3.610 -2.486 -1.650 0.00 0.00 -0.030 A ATOM 25 C LIG 1 4.697 -2.085 -0.859 0.00 0.00 +0.005 A ATOM 26 C LIG 1 5.040 -2.799 0.292 0.00 0.00 +0.005 A ATOM 27 C LIG 1 4.306 -3.933 0.674 0.00 0.00 -0.034 A ATOM 28 C LIG 1 3.236 -4.350 -0.130 0.00 0.00 +0.005 A ATOM 29 C LIG 1 2.890 -3.633 -1.278 0.00 0.00 +0.005 A BRANCH 27 30 ATOM 30 C LIG 1 4.683 -4.703 1.913 0.00 0.00 +0.113 C BRANCH 30 31 ATOM 31 N LIG 1 5.732 -5.676 1.633 0.00 0.00 -0.326 NA ATOM 32 H LIG 1 6.528 -5.188 1.220 0.00 0.00 +0.119 HD ATOM 33 H LIG 1 5.399 -6.311 0.905 0.00 0.00 +0.119 HD ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 2 19 BRANCH 5 34 ATOM 34 C LIG 1 -2.667 0.413 0.149 0.00 0.00 +0.141 C BRANCH 34 35 ATOM 35 N LIG 1 -4.054 0.712 -0.277 0.00 0.00 -0.303 NA ATOM 36 H LIG 1 -4.167 1.730 -0.217 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 -4.416 0.287 -1.638 0.00 0.00 +0.054 C ATOM 38 C LIG 1 -4.568 -1.241 -1.738 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -5.031 -1.670 -3.129 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -4.122 -1.121 -4.225 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -3.978 0.394 -4.132 0.00 0.00 +0.002 C ATOM 42 C LIG 1 -3.501 0.830 -2.746 0.00 0.00 +0.019 C ENDBRANCH 35 37 ENDBRANCH 34 35 BRANCH 34 43 ATOM 43 C LIG 1 -2.607 0.014 1.637 0.00 0.00 +0.031 C BRANCH 43 44 ATOM 44 C LIG 1 -3.489 -1.184 2.059 0.00 0.00 -0.009 C ATOM 45 C LIG 1 -2.941 -1.812 3.353 0.00 0.00 +0.003 C ATOM 46 C LIG 1 -3.692 -3.087 3.747 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -5.149 -3.103 3.288 0.00 0.00 +0.000 C ATOM 48 C LIG 1 -5.728 -1.698 3.240 0.00 0.00 +0.000 C ATOM 49 C LIG 1 -4.971 -0.798 2.256 0.00 0.00 +0.003 C ENDBRANCH 43 44 ENDBRANCH 34 43 ENDBRANCH 5 34 TORSDOF 12