REMARK Name = BDB009795 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.052 3.685 0.664 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -2.110 2.974 -0.331 0.00 0.00 +0.055 C ATOM 3 C LIG 1 -0.881 2.522 0.476 0.00 0.00 +0.223 C ATOM 4 O LIG 1 -0.058 3.362 0.848 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 -0.714 1.162 0.734 0.00 0.00 -0.288 N ATOM 6 C LIG 1 -1.884 0.266 0.585 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.443 0.414 -0.856 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -2.905 1.869 -1.077 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -1.752 -1.155 1.127 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.022 -1.393 2.487 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.966 -2.684 3.023 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.649 -3.760 2.202 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.573 -5.347 2.859 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.398 -3.557 0.850 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.457 -2.265 0.316 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -3.597 -0.504 -1.254 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.681 -0.759 -0.398 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.717 -1.603 -0.802 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -7.029 -1.912 0.268 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.699 -2.193 -2.063 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.639 -1.934 -2.930 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.599 -1.093 -2.531 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 0.709 0.750 0.864 0.00 0.00 +0.099 C BRANCH 23 24 ATOM 24 C LIG 1 1.270 0.907 2.267 0.00 0.00 +0.011 C ATOM 25 C LIG 1 0.415 1.137 3.492 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.161 -0.156 3.333 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.171 -0.538 0.151 0.00 0.00 +0.154 C BRANCH 27 28 ATOM 28 N LIG 1 2.604 -0.403 -0.282 0.00 0.00 -0.205 N BRANCH 28 29 ATOM 29 C LIG 1 3.517 -1.344 0.305 0.00 0.00 +0.051 A ATOM 30 C LIG 1 4.467 -0.854 1.203 0.00 0.00 +0.025 A ATOM 31 C LIG 1 5.370 -1.728 1.809 0.00 0.00 +0.002 A ATOM 32 C LIG 1 5.321 -3.091 1.519 0.00 0.00 +0.000 A ATOM 33 C LIG 1 4.368 -3.582 0.627 0.00 0.00 +0.002 A ATOM 34 C LIG 1 3.463 -2.710 0.021 0.00 0.00 +0.025 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 S LIG 1 2.814 -0.118 -1.956 0.00 0.00 +0.048 S ATOM 36 O LIG 1 2.600 -1.365 -2.661 0.00 0.00 -0.155 OA ATOM 37 O LIG 1 2.010 1.043 -2.301 0.00 0.00 -0.155 OA BRANCH 35 38 ATOM 38 C LIG 1 4.562 0.315 -2.202 0.00 0.00 +0.152 C ATOM 39 C LIG 1 4.820 1.426 -3.183 0.00 0.00 +0.030 C ATOM 40 C LIG 1 4.934 1.687 -1.704 0.00 0.00 +0.030 C ENDBRANCH 35 38 ENDBRANCH 28 35 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 41 ATOM 41 C LIG 1 -1.604 4.029 -1.365 0.00 0.00 +0.136 C BRANCH 41 42 ATOM 42 C LIG 1 -0.356 3.618 -2.123 0.00 0.00 +0.306 C ATOM 43 O LIG 1 0.491 4.380 -2.558 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 -0.271 2.290 -2.321 0.00 0.00 -0.481 OA ATOM 45 H LIG 1 0.661 2.104 -2.610 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 2 41 TORSDOF 12