REMARK Name = BDB020713 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.556 1.652 -1.683 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -0.414 0.719 -1.686 0.00 0.00 -0.017 A ATOM 3 C LIG 1 -0.729 -0.725 -1.991 0.00 0.00 +0.046 C ATOM 4 C LIG 1 0.839 1.217 -1.473 0.00 0.00 +0.044 A ATOM 5 N LIG 1 0.982 2.627 -1.331 0.00 0.00 -0.318 N ATOM 6 C LIG 1 -0.091 3.516 -1.400 0.00 0.00 +0.048 A ATOM 7 C LIG 1 0.377 4.806 -1.263 0.00 0.00 +0.036 A ATOM 8 C LIG 1 1.773 4.727 -1.090 0.00 0.00 +0.009 A ATOM 9 C LIG 1 2.116 3.394 -1.129 0.00 0.00 +0.100 A ATOM 10 C LIG 1 -1.393 2.983 -1.572 0.00 0.00 +0.039 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 2.774 5.903 -0.884 0.00 0.00 +0.040 A ATOM 12 S LIG 1 4.463 5.738 -0.676 0.00 0.00 -0.075 S ATOM 13 C LIG 1 4.596 7.443 -0.548 0.00 0.00 +0.156 A ATOM 14 N LIG 1 3.476 8.125 -0.650 0.00 0.00 -0.255 NA ATOM 15 C LIG 1 2.430 7.239 -0.843 0.00 0.00 +0.127 A ENDBRANCH 8 11 BRANCH 1 18 ATOM 16 N LIG 1 -3.345 0.365 -0.751 0.00 0.00 -0.307 N ATOM 17 H LIG 1 -2.731 0.306 0.056 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 -2.979 1.207 -1.771 0.00 0.00 +0.245 C ATOM 19 O LIG 1 -3.734 1.610 -2.647 0.00 0.00 -0.270 OA BRANCH 16 20 ATOM 20 C LIG 1 -4.723 -0.020 -0.546 0.00 0.00 +0.149 C BRANCH 20 22 ATOM 21 C LIG 1 -5.385 -2.450 -0.416 0.00 0.00 +0.132 A ATOM 22 C LIG 1 -4.787 -1.364 0.107 0.00 0.00 +0.075 A ATOM 23 C LIG 1 -4.182 -1.495 1.465 0.00 0.00 +0.257 A ATOM 24 O LIG 1 -3.611 -0.556 2.013 0.00 0.00 -0.267 OA ATOM 25 N LIG 1 -4.274 -2.726 2.068 0.00 0.00 -0.326 N ATOM 26 H LIG 1 -3.851 -2.792 2.986 0.00 0.00 +0.169 HD ATOM 27 C LIG 1 -4.842 -3.836 1.490 0.00 0.00 +0.019 A ATOM 28 C LIG 1 -4.804 -5.112 2.272 0.00 0.00 +0.063 C ATOM 29 C LIG 1 -5.381 -3.726 0.267 0.00 0.00 +0.067 A BRANCH 21 31 ATOM 30 C LIG 1 -7.373 -2.329 -1.606 0.00 0.00 +0.277 C ATOM 31 O LIG 1 -5.952 -2.455 -1.672 0.00 0.00 -0.495 OA ENDBRANCH 21 31 ENDBRANCH 20 22 ENDBRANCH 16 20 ENDBRANCH 1 18 BRANCH 4 32 ATOM 32 C LIG 1 2.086 0.318 -1.399 0.00 0.00 +0.101 C ATOM 33 C LIG 1 2.879 0.477 -2.712 0.00 0.00 +0.031 C BRANCH 32 34 ATOM 34 N LIG 1 2.893 0.517 -0.169 0.00 0.00 -0.294 NA ATOM 35 C LIG 1 4.167 -0.221 -0.127 0.00 0.00 +0.086 C ATOM 36 C LIG 1 3.996 -1.725 0.110 0.00 0.00 +0.034 C ATOM 37 C LIG 1 3.259 -2.012 1.438 0.00 0.00 +0.058 C ATOM 38 C LIG 1 1.924 -1.237 1.363 0.00 0.00 +0.034 C ATOM 39 C LIG 1 2.143 0.253 1.077 0.00 0.00 +0.086 C BRANCH 37 40 ATOM 40 N LIG 1 4.074 -1.677 2.640 0.00 0.00 -0.305 NA ATOM 41 C LIG 1 5.327 -2.440 2.693 0.00 0.00 +0.104 C ATOM 42 C LIG 1 3.341 -1.900 3.893 0.00 0.00 +0.104 C ENDBRANCH 37 40 ENDBRANCH 32 34 ENDBRANCH 4 32 TORSDOF 8