REMARK Name = BDB013288 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.789 -0.799 0.394 0.00 0.00 +0.136 A ATOM 2 C LIG 1 1.216 -2.030 0.771 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -0.197 -2.184 0.715 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -0.718 -3.451 1.096 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.101 -4.507 1.507 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.474 -4.336 1.556 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -0.998 -1.068 0.296 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -0.380 0.141 -0.052 0.00 0.00 +0.027 A ATOM 9 C LIG 1 2.023 -3.110 1.193 0.00 0.00 +0.012 A ATOM 10 C LIG 1 1.002 0.282 0.008 0.00 0.00 +0.049 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -2.408 -1.211 0.204 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -2.790 -2.107 0.451 0.00 0.00 +0.156 HD ATOM 13 C LIG 1 -3.362 -0.216 0.045 0.00 0.00 +0.308 C ATOM 14 N LIG 1 -4.608 -0.789 -0.157 0.00 0.00 -0.266 N ATOM 15 H LIG 1 -4.616 -1.747 -0.481 0.00 0.00 +0.156 HD ATOM 16 O LIG 1 -3.144 0.987 0.084 0.00 0.00 -0.252 OA BRANCH 14 17 ATOM 17 C LIG 1 -5.856 -0.136 -0.271 0.00 0.00 +0.079 A ATOM 18 C LIG 1 -6.949 -0.902 -0.698 0.00 0.00 +0.163 A ATOM 19 C LIG 1 -8.196 -0.304 -0.910 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -8.381 1.048 -0.614 0.00 0.00 +0.032 A ATOM 21 C LIG 1 -7.323 1.835 -0.129 0.00 0.00 -0.038 A ATOM 22 C LIG 1 -6.061 1.215 0.029 0.00 0.00 +0.031 A BRANCH 21 23 ATOM 23 C LIG 1 -7.491 3.328 0.218 0.00 0.00 -0.013 C ATOM 24 C LIG 1 -7.129 3.563 1.701 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -6.559 4.176 -0.675 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -8.928 3.859 0.012 0.00 0.00 +0.015 C ENDBRANCH 21 23 BRANCH 18 27 ATOM 27 O LIG 1 -6.768 -2.240 -0.974 0.00 0.00 -0.491 OA ATOM 28 C LIG 1 -7.076 -3.033 0.180 0.00 0.00 +0.277 C ENDBRANCH 18 27 BRANCH 19 29 ATOM 29 N LIG 1 -9.300 -1.083 -1.393 0.00 0.00 -0.217 N ATOM 30 H LIG 1 -8.999 -1.883 -1.957 0.00 0.00 +0.173 HD BRANCH 29 31 ATOM 31 S LIG 1 -10.414 -1.626 -0.242 0.00 0.00 +0.040 S ATOM 32 O LIG 1 -10.809 -2.947 -0.685 0.00 0.00 -0.155 OA ATOM 33 O LIG 1 -9.904 -1.406 1.092 0.00 0.00 -0.155 OA ATOM 34 C LIG 1 -11.784 -0.529 -0.535 0.00 0.00 +0.218 C ENDBRANCH 29 31 ENDBRANCH 19 29 ENDBRANCH 14 17 ENDBRANCH 7 11 BRANCH 1 35 ATOM 35 O LIG 1 3.154 -0.618 0.463 0.00 0.00 -0.455 OA BRANCH 35 40 ATOM 36 C LIG 1 5.960 -0.107 -1.776 0.00 0.00 +0.126 A ATOM 37 N LIG 1 5.505 -0.549 -2.967 0.00 0.00 -0.240 NA ATOM 38 C LIG 1 4.250 -1.045 -3.020 0.00 0.00 +0.116 A ATOM 39 C LIG 1 3.399 -1.112 -1.934 0.00 0.00 +0.066 A ATOM 40 C LIG 1 3.864 -0.618 -0.722 0.00 0.00 +0.133 A ATOM 41 C LIG 1 5.159 -0.110 -0.642 0.00 0.00 +0.090 A BRANCH 36 42 ATOM 42 N LIG 1 7.264 0.398 -1.780 0.00 0.00 -0.299 N ATOM 43 H LIG 1 7.604 0.329 -2.736 0.00 0.00 +0.154 HD BRANCH 42 48 ATOM 44 C LIG 1 10.517 1.056 -0.109 0.00 0.00 +0.134 A ATOM 45 C LIG 1 10.464 0.200 0.997 0.00 0.00 +0.078 A ATOM 46 C LIG 1 9.326 -0.603 1.174 0.00 0.00 +0.019 A ATOM 47 C LIG 1 8.262 -0.558 0.271 0.00 0.00 +0.024 A ATOM 48 C LIG 1 8.304 0.289 -0.836 0.00 0.00 +0.036 A ATOM 49 C LIG 1 9.442 1.095 -1.010 0.00 0.00 +0.069 A BRANCH 45 50 ATOM 50 P LIG 1 11.768 0.080 2.182 0.00 0.00 +0.232 P ATOM 51 O LIG 1 11.513 -0.840 3.347 0.00 0.00 -0.286 OA ATOM 52 C LIG 1 13.353 -0.262 1.429 0.00 0.00 +0.116 C BRANCH 50 53 ATOM 53 O LIG 1 11.977 1.574 2.773 0.00 0.00 -0.341 OA ATOM 54 H LIG 1 11.246 1.840 3.362 0.00 0.00 +0.218 HD ENDBRANCH 50 53 ENDBRANCH 45 50 BRANCH 44 56 ATOM 55 C LIG 1 11.718 2.755 -1.285 0.00 0.00 +0.277 C ATOM 56 O LIG 1 11.655 1.804 -0.228 0.00 0.00 -0.494 OA ENDBRANCH 44 56 ENDBRANCH 42 48 ENDBRANCH 36 42 ENDBRANCH 35 40 ENDBRANCH 1 35 TORSDOF 13