REMARK Name = BDB051397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.518 0.242 0.894 0.00 0.00 +0.019 C ATOM 2 C LIG 1 -3.343 0.284 -0.138 0.00 0.00 +0.017 C ATOM 3 C LIG 1 -4.102 -0.131 -1.439 0.00 0.00 +0.071 C ATOM 4 C LIG 1 -3.217 -0.660 -2.577 0.00 0.00 +0.019 C ATOM 5 C LIG 1 -1.770 -0.208 -2.432 0.00 0.00 +0.008 C ATOM 6 C LIG 1 -1.097 -0.689 -1.109 0.00 0.00 -0.023 C ATOM 7 C LIG 1 0.262 0.156 -0.822 0.00 0.00 -0.023 C ATOM 8 C LIG 1 1.021 -0.514 0.370 0.00 0.00 +0.002 C ATOM 9 C LIG 1 2.519 0.003 0.725 0.00 0.00 -0.015 C ATOM 10 C LIG 1 3.375 -0.034 -0.648 0.00 0.00 +0.012 C ATOM 11 C LIG 1 2.598 0.679 -1.792 0.00 0.00 +0.006 C ATOM 12 C LIG 1 2.440 1.409 1.351 0.00 0.00 +0.012 C ATOM 13 C LIG 1 0.075 -0.736 1.584 0.00 0.00 +0.005 C ATOM 14 C LIG 1 -1.382 -0.300 1.438 0.00 0.00 +0.005 C ATOM 15 C LIG 1 -0.073 1.654 -0.541 0.00 0.00 +0.012 C ATOM 16 C LIG 1 1.202 0.118 -2.047 0.00 0.00 +0.008 C ATOM 17 C LIG 1 -0.790 -2.213 -1.328 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -5.090 -1.229 -0.963 0.00 0.00 +0.019 C ATOM 19 C LIG 1 -2.097 -0.634 0.118 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -5.246 -1.061 0.550 0.00 0.00 +0.009 C ENDROOT BRANCH 1 22 ATOM 21 C LIG 1 -3.824 1.735 2.753 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -4.258 0.524 2.360 0.00 0.00 -0.076 C ATOM 23 C LIG 1 -4.570 -0.538 3.380 0.00 0.00 +0.039 C ENDBRANCH 1 22 BRANCH 10 24 ATOM 24 C LIG 1 4.918 0.404 -0.689 0.00 0.00 +0.065 C ATOM 25 C LIG 1 5.483 0.303 -2.138 0.00 0.00 +0.023 C ATOM 26 C LIG 1 5.164 1.850 -0.225 0.00 0.00 +0.023 C BRANCH 24 27 ATOM 27 C LIG 1 5.810 -0.584 0.061 0.00 0.00 +0.311 C ATOM 28 O LIG 1 5.587 -1.771 0.240 0.00 0.00 -0.250 OA BRANCH 27 29 ATOM 29 O LIG 1 6.989 -0.065 0.459 0.00 0.00 -0.480 OA ATOM 30 H LIG 1 7.428 -0.800 0.933 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 24 27 ENDBRANCH 10 24 BRANCH 3 31 ATOM 31 C LIG 1 -4.883 1.073 -1.986 0.00 0.00 +0.311 C ATOM 32 O LIG 1 -6.086 1.152 -2.168 0.00 0.00 -0.250 OA BRANCH 31 33 ATOM 33 O LIG 1 -4.096 2.124 -2.292 0.00 0.00 -0.480 OA ATOM 34 H LIG 1 -4.724 2.797 -2.628 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 3 31 BRANCH 9 35 ATOM 35 C LIG 1 3.071 -1.045 1.771 0.00 0.00 +0.127 C BRANCH 35 36 ATOM 36 C LIG 1 4.181 -0.684 2.733 0.00 0.00 +0.305 C ATOM 37 O LIG 1 4.973 0.237 2.682 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 4.247 -1.562 3.758 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 4.998 -1.241 4.298 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 9 35 TORSDOF 9