REMARK Name = BDB061940 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.307 -1.268 2.237 0.00 0.00 +0.255 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -3.382 -1.252 0.043 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -3.229 -2.253 0.073 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -3.067 -0.490 1.145 0.00 0.00 +0.239 C ATOM 5 O LIG 1 -3.365 0.700 1.243 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.204 -0.754 -1.059 0.00 0.00 +0.164 C BRANCH 6 9 ATOM 7 C LIG 1 -7.160 -0.069 -1.238 0.00 0.00 +0.198 C ATOM 8 N LIG 1 -6.608 -1.415 -1.421 0.00 0.00 -0.283 N ATOM 9 C LIG 1 -5.306 -1.826 -1.252 0.00 0.00 +0.237 C ATOM 10 O LIG 1 -5.012 -3.027 -1.265 0.00 0.00 -0.274 OA ATOM 11 C LIG 1 -7.682 -2.385 -1.587 0.00 0.00 +0.143 C ATOM 12 C LIG 1 -8.987 -1.580 -1.549 0.00 0.00 +0.168 C ATOM 13 C LIG 1 -8.518 -0.168 -1.918 0.00 0.00 +0.225 C ATOM 14 F LIG 1 -9.378 0.780 -1.481 0.00 0.00 -0.240 F BRANCH 7 17 ATOM 15 N LIG 1 -7.656 1.563 0.528 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -8.078 2.102 -0.218 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 -7.334 0.249 0.262 0.00 0.00 +0.237 C ATOM 18 O LIG 1 -7.207 -0.605 1.139 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 -7.969 1.998 1.872 0.00 0.00 +0.139 C BRANCH 19 23 ATOM 20 C LIG 1 -12.262 1.998 2.397 0.00 0.00 -0.010 A ATOM 21 C LIG 1 -11.586 3.186 2.096 0.00 0.00 +0.009 A ATOM 22 C LIG 1 -10.197 3.191 1.939 0.00 0.00 +0.006 A ATOM 23 C LIG 1 -9.461 2.009 2.088 0.00 0.00 -0.030 A ATOM 24 C LIG 1 -10.139 0.821 2.397 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -11.528 0.815 2.545 0.00 0.00 +0.009 A BRANCH 20 28 ATOM 26 C LIG 1 -14.427 0.722 0.390 0.00 0.00 +0.067 C ATOM 27 C LIG 1 -14.674 1.430 1.674 0.00 0.00 +0.053 A ATOM 28 C LIG 1 -13.716 1.980 2.517 0.00 0.00 +0.042 A ATOM 29 S LIG 1 -14.481 2.694 3.877 0.00 0.00 -0.075 S ATOM 30 C LIG 1 -16.001 2.209 3.259 0.00 0.00 +0.156 A ATOM 31 N LIG 1 -15.984 1.570 2.110 0.00 0.00 -0.252 NA ENDBRANCH 20 28 ENDBRANCH 19 23 ENDBRANCH 15 19 ENDBRANCH 7 17 BRANCH 12 32 ATOM 32 O LIG 1 -9.933 -2.070 -2.496 0.00 0.00 -0.387 OA ATOM 33 H LIG 1 -10.310 -2.887 -2.127 0.00 0.00 +0.210 HD ENDBRANCH 12 32 ENDBRANCH 6 9 BRANCH 6 34 ATOM 34 C LIG 1 -3.363 -0.494 -2.352 0.00 0.00 -0.011 C ATOM 35 C LIG 1 -4.268 -0.112 -3.538 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -2.527 -1.724 -2.764 0.00 0.00 +0.013 C ATOM 37 C LIG 1 -2.395 0.682 -2.103 0.00 0.00 +0.013 C ENDBRANCH 6 34 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 38 ATOM 38 O LIG 1 -1.373 -0.572 3.045 0.00 0.00 -0.368 OA BRANCH 38 39 ATOM 39 C LIG 1 -0.338 0.101 2.321 0.00 0.00 +0.188 C BRANCH 39 40 ATOM 40 C LIG 1 0.646 -0.850 1.630 0.00 0.00 +0.188 C BRANCH 40 41 ATOM 41 O LIG 1 0.068 -1.329 0.410 0.00 0.00 -0.375 OA BRANCH 41 42 ATOM 42 C LIG 1 0.874 -2.306 -0.258 0.00 0.00 +0.188 C BRANCH 42 43 ATOM 43 C LIG 1 2.122 -1.696 -0.909 0.00 0.00 +0.188 C BRANCH 43 44 ATOM 44 O LIG 1 3.229 -1.665 0.001 0.00 0.00 -0.376 OA BRANCH 44 45 ATOM 45 C LIG 1 3.945 -2.907 0.076 0.00 0.00 +0.178 C BRANCH 45 46 ATOM 46 C LIG 1 5.070 -2.948 -0.964 0.00 0.00 +0.132 C BRANCH 46 47 ATOM 47 N LIG 1 6.122 -1.991 -0.669 0.00 0.00 -0.313 N ATOM 48 H LIG 1 5.935 -1.022 -0.886 0.00 0.00 +0.149 HD ATOM 49 C LIG 1 7.091 -2.284 0.269 0.00 0.00 +0.216 C ATOM 50 O LIG 1 7.133 -3.352 0.869 0.00 0.00 -0.276 OA BRANCH 49 51 ATOM 51 C LIG 1 8.056 -1.150 0.530 0.00 0.00 +0.130 C BRANCH 51 52 ATOM 52 C LIG 1 9.490 -1.665 0.673 0.00 0.00 +0.183 C ATOM 53 C LIG 1 10.133 -2.026 -0.628 0.00 0.00 +0.163 A ATOM 54 N LIG 1 10.561 -1.107 -1.575 0.00 0.00 -0.275 N ATOM 55 C LIG 1 10.976 -1.900 -2.643 0.00 0.00 +0.135 A ATOM 56 N LIG 1 10.803 -3.171 -2.345 0.00 0.00 -0.134 NA ATOM 57 C LIG 1 11.607 -1.436 -3.903 0.00 0.00 +0.088 C ATOM 58 C LIG 1 10.486 0.282 -1.421 0.00 0.00 +0.097 A ATOM 59 S LIG 1 10.326 1.267 -2.784 0.00 0.00 -0.075 S ATOM 60 C LIG 1 10.081 2.663 -1.842 0.00 0.00 -0.008 A ATOM 61 C LIG 1 10.133 2.388 -0.482 0.00 0.00 -0.029 A ATOM 62 C LIG 1 9.880 3.421 0.576 0.00 0.00 +0.045 C ATOM 63 C LIG 1 9.818 3.970 -2.522 0.00 0.00 +0.052 C ATOM 64 C LIG 1 10.463 0.986 -0.229 0.00 0.00 +0.035 A ATOM 65 C LIG 1 10.749 0.390 1.083 0.00 0.00 +0.076 C ATOM 66 N LIG 1 10.285 -3.250 -1.089 0.00 0.00 -0.132 NA ATOM 67 N LIG 1 10.310 -0.751 1.468 0.00 0.00 -0.271 NA BRANCH 65 68 ATOM 68 C LIG 1 11.630 1.139 2.030 0.00 0.00 +0.001 A ATOM 69 C LIG 1 11.349 1.093 3.403 0.00 0.00 +0.011 A ATOM 70 C LIG 1 12.172 1.762 4.311 0.00 0.00 +0.020 A ATOM 71 C LIG 1 13.284 2.466 3.851 0.00 0.00 +0.041 A ATOM 72 CL LIG 1 14.297 3.290 4.970 0.00 0.00 -0.084 Cl ATOM 73 C LIG 1 13.582 2.505 2.489 0.00 0.00 +0.020 A ATOM 74 C LIG 1 12.759 1.837 1.577 0.00 0.00 +0.011 A ENDBRANCH 65 68 ENDBRANCH 51 52 ENDBRANCH 49 51 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 22