REMARK Name = BDB041368 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.784 1.469 -0.775 0.00 0.00 -0.039 A ATOM 2 C LIG 1 1.893 2.865 -0.870 0.00 0.00 +0.013 A ATOM 3 C LIG 1 1.009 3.723 -0.171 0.00 0.00 -0.010 A ATOM 4 C LIG 1 0.008 3.152 0.623 0.00 0.00 +0.024 A ATOM 5 S LIG 1 -0.958 4.382 1.365 0.00 0.00 -0.096 S ATOM 6 C LIG 1 -0.061 5.639 0.650 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.132 1.748 0.748 0.00 0.00 -0.019 A ATOM 8 C LIG 1 0.953 5.158 -0.143 0.00 0.00 +0.016 A ATOM 9 C LIG 1 0.780 0.940 0.036 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.708 0.569 -1.597 0.00 0.00 +0.060 C BRANCH 10 21 ATOM 11 C LIG 1 5.299 1.149 -0.170 0.00 0.00 +0.046 C ATOM 12 C LIG 1 4.637 -0.198 -0.063 0.00 0.00 -0.017 A ATOM 13 C LIG 1 5.223 -1.220 0.719 0.00 0.00 +0.116 A ATOM 14 N LIG 1 6.384 -1.216 1.454 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 6.522 -2.406 2.024 0.00 0.00 -0.065 NA ATOM 16 N LIG 1 5.464 -3.150 1.656 0.00 0.00 -0.247 N ATOM 17 C LIG 1 5.353 -4.499 2.142 0.00 0.00 +0.175 C ATOM 18 C LIG 1 4.614 -2.463 0.834 0.00 0.00 +0.089 A ATOM 19 C LIG 1 3.412 -2.779 0.206 0.00 0.00 +0.030 A ATOM 20 C LIG 1 2.831 -1.775 -0.575 0.00 0.00 +0.007 A ATOM 21 C LIG 1 3.414 -0.497 -0.735 0.00 0.00 -0.034 A ENDBRANCH 10 21 BRANCH 10 22 ATOM 22 C LIG 1 1.953 -0.018 -2.809 0.00 0.00 +0.133 C BRANCH 22 23 ATOM 23 C LIG 1 1.654 1.036 -3.839 0.00 0.00 +0.306 C ATOM 24 O LIG 1 2.322 2.022 -4.103 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 0.539 0.762 -4.545 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 0.461 1.512 -5.171 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 -1.204 1.066 1.575 0.00 0.00 +0.121 C BRANCH 27 28 ATOM 28 N LIG 1 -2.534 1.020 0.931 0.00 0.00 -0.289 NA ATOM 29 C LIG 1 -3.519 0.498 1.910 0.00 0.00 +0.130 C ATOM 30 C LIG 1 -4.904 0.016 1.383 0.00 0.00 +0.191 C ATOM 31 O LIG 1 -4.953 -1.119 0.491 0.00 0.00 -0.485 OA ATOM 32 C LIG 1 -3.809 -1.826 0.282 0.00 0.00 +0.144 A ATOM 33 C LIG 1 -2.604 -1.255 -0.125 0.00 0.00 +0.100 A ATOM 34 N LIG 1 -1.472 -1.980 -0.335 0.00 0.00 -0.213 NA ATOM 35 C LIG 1 -1.569 -3.310 -0.185 0.00 0.00 +0.213 A ATOM 36 C LIG 1 -2.733 -3.971 0.170 0.00 0.00 +0.070 A ATOM 37 C LIG 1 -3.876 -3.209 0.402 0.00 0.00 +0.053 A ATOM 38 C LIG 1 -2.533 0.240 -0.320 0.00 0.00 +0.144 C BRANCH 30 39 ATOM 39 C LIG 1 -5.698 1.142 0.763 0.00 0.00 +0.031 C ATOM 40 C LIG 1 -6.550 2.049 1.619 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -7.204 1.063 0.691 0.00 0.00 +0.007 C ENDBRANCH 30 39 BRANCH 35 42 ATOM 42 O LIG 1 -0.413 -3.996 -0.417 0.00 0.00 -0.492 OA ATOM 43 H LIG 1 -0.617 -4.941 -0.364 0.00 0.00 +0.294 HD ENDBRANCH 35 42 ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 9