REMARK Name = BDB041416 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.115 -1.351 -1.311 0.00 0.00 -0.039 A ATOM 2 C LIG 1 1.139 -0.776 -2.591 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -0.020 -0.208 -3.172 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -1.206 -0.202 -2.430 0.00 0.00 +0.024 A ATOM 5 S LIG 1 -2.490 0.506 -3.355 0.00 0.00 -0.096 S ATOM 6 C LIG 1 -1.479 0.826 -4.684 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -1.268 -0.729 -1.114 0.00 0.00 -0.019 A ATOM 8 C LIG 1 -0.194 0.399 -4.462 0.00 0.00 +0.016 A ATOM 9 C LIG 1 -0.088 -1.323 -0.604 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.408 -1.947 -0.741 0.00 0.00 +0.060 C BRANCH 10 21 ATOM 11 C LIG 1 5.126 -1.346 -1.932 0.00 0.00 +0.048 C ATOM 12 C LIG 1 4.580 -0.576 -0.750 0.00 0.00 -0.002 A ATOM 13 C LIG 1 5.364 0.474 -0.151 0.00 0.00 +0.164 A ATOM 14 N LIG 1 4.848 1.162 0.933 0.00 0.00 -0.286 N ATOM 15 C LIG 1 5.816 2.080 1.274 0.00 0.00 +0.135 A ATOM 16 N LIG 1 6.840 1.959 0.454 0.00 0.00 -0.134 NA ATOM 17 C LIG 1 5.695 3.039 2.394 0.00 0.00 +0.088 C ATOM 18 C LIG 1 3.601 0.900 1.476 0.00 0.00 +0.095 A ATOM 19 C LIG 1 2.849 -0.069 0.935 0.00 0.00 +0.023 A ATOM 20 N LIG 1 6.557 0.953 -0.439 0.00 0.00 -0.129 NA ATOM 21 C LIG 1 3.349 -0.844 -0.216 0.00 0.00 -0.032 A ENDBRANCH 10 21 BRANCH 10 22 ATOM 22 C LIG 1 2.178 -3.066 0.294 0.00 0.00 +0.133 C BRANCH 22 23 ATOM 23 C LIG 1 3.454 -3.772 0.647 0.00 0.00 +0.306 C ATOM 24 O LIG 1 4.007 -3.753 1.733 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 3.959 -4.493 -0.371 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 4.767 -4.904 0.006 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 -2.535 -0.744 -0.272 0.00 0.00 +0.121 C BRANCH 27 28 ATOM 28 N LIG 1 -2.303 -0.455 1.153 0.00 0.00 -0.289 NA ATOM 29 C LIG 1 -1.902 0.926 1.446 0.00 0.00 +0.133 C ATOM 30 C LIG 1 -2.956 1.997 1.287 0.00 0.00 +0.124 C ATOM 31 C LIG 1 -2.473 3.422 1.098 0.00 0.00 +0.053 C ATOM 32 C LIG 1 -3.169 2.717 -0.025 0.00 0.00 +0.053 C ATOM 33 O LIG 1 -4.075 1.913 2.208 0.00 0.00 -0.483 OA ATOM 34 C LIG 1 -5.035 1.030 1.801 0.00 0.00 +0.144 A ATOM 35 C LIG 1 -4.786 -0.335 1.663 0.00 0.00 +0.101 A ATOM 36 N LIG 1 -5.741 -1.211 1.244 0.00 0.00 -0.213 NA ATOM 37 C LIG 1 -6.953 -0.690 0.996 0.00 0.00 +0.213 A ATOM 38 C LIG 1 -7.303 0.636 1.133 0.00 0.00 +0.070 A ATOM 39 C LIG 1 -6.315 1.518 1.553 0.00 0.00 +0.053 A ATOM 40 C LIG 1 -3.423 -0.905 1.996 0.00 0.00 +0.144 C BRANCH 37 41 ATOM 41 O LIG 1 -7.869 -1.601 0.585 0.00 0.00 -0.492 OA ATOM 42 H LIG 1 -7.321 -2.406 0.599 0.00 0.00 +0.294 HD ENDBRANCH 37 41 ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 8