REMARK Name = BDB036317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.951 -1.406 -0.984 0.00 0.00 -0.017 A ATOM 2 C LIG 1 0.524 -1.375 -2.333 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.454 -0.475 -2.769 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.718 -0.615 -4.173 0.00 0.00 +0.016 A ATOM 5 C LIG 1 0.038 -1.597 -4.764 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.024 0.413 -1.824 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -0.648 0.402 -0.468 0.00 0.00 -0.039 A ATOM 8 S LIG 1 1.074 -2.356 -3.649 0.00 0.00 -0.096 S ATOM 9 C LIG 1 0.346 -0.497 -0.083 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.025 -2.329 -0.445 0.00 0.00 +0.145 C BRANCH 10 22 ATOM 11 C LIG 1 5.496 -0.747 -0.950 0.00 0.00 +0.191 C ATOM 12 O LIG 1 5.170 0.475 -0.285 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 5.338 0.428 1.063 0.00 0.00 +0.242 A ATOM 14 C LIG 1 4.880 -0.561 1.914 0.00 0.00 +0.168 A ATOM 15 C LIG 1 5.125 -0.439 3.291 0.00 0.00 +0.055 A ATOM 16 C LIG 1 5.824 0.662 3.763 0.00 0.00 +0.061 A ATOM 17 C LIG 1 6.243 1.608 2.848 0.00 0.00 +0.134 A ATOM 18 CL LIG 1 6.148 0.846 5.436 0.00 0.00 -0.082 Cl ATOM 19 S LIG 1 3.936 -1.947 1.396 0.00 0.00 +0.066 S ATOM 20 O LIG 1 4.859 -3.044 1.195 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 2.849 -2.055 2.349 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 3.259 -1.565 -0.102 0.00 0.00 -0.169 NA ATOM 23 N LIG 1 6.011 1.514 1.518 0.00 0.00 -0.218 NA ATOM 24 C LIG 1 4.184 -1.469 -1.274 0.00 0.00 +0.154 C BRANCH 11 26 ATOM 25 C LIG 1 7.593 0.251 -1.980 0.00 0.00 +0.007 C ATOM 26 C LIG 1 6.239 -0.395 -2.248 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 -1.298 1.408 0.492 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 -2.837 1.433 0.438 0.00 0.00 -0.034 A ATOM 29 C LIG 1 -3.562 2.653 0.387 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -2.877 3.992 0.349 0.00 0.00 +0.046 C ATOM 31 C LIG 1 -4.973 2.571 0.351 0.00 0.00 +0.116 A ATOM 32 N LIG 1 -5.893 3.587 0.297 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 -7.102 3.051 0.283 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 -6.953 1.716 0.350 0.00 0.00 -0.247 N ATOM 35 C LIG 1 -8.132 0.894 0.407 0.00 0.00 +0.175 C ATOM 36 C LIG 1 -5.630 1.343 0.363 0.00 0.00 +0.092 A ATOM 37 C LIG 1 -4.949 0.117 0.383 0.00 0.00 -0.017 A ATOM 38 C LIG 1 -3.545 0.213 0.445 0.00 0.00 +0.010 A BRANCH 37 39 ATOM 39 C LIG 1 -5.690 -1.187 0.358 0.00 0.00 +0.021 C ATOM 40 C LIG 1 -5.158 -2.349 -0.455 0.00 0.00 +0.009 C ATOM 41 C LIG 1 -6.392 -1.634 -0.904 0.00 0.00 +0.009 C ENDBRANCH 37 39 ENDBRANCH 27 28 BRANCH 27 42 ATOM 42 C LIG 1 -0.787 1.454 1.949 0.00 0.00 +0.133 C BRANCH 42 43 ATOM 43 C LIG 1 -1.160 0.287 2.828 0.00 0.00 +0.306 C ATOM 44 O LIG 1 -1.478 -0.842 2.499 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O LIG 1 -1.039 0.595 4.138 0.00 0.00 -0.481 OA ATOM 46 H LIG 1 -1.255 -0.246 4.594 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 27 42 ENDBRANCH 7 27 TORSDOF 9