REMARK Name = BDB064392 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.984 -2.079 -2.605 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.490 -1.826 -2.484 0.00 0.00 +0.019 C BRANCH 2 3 ATOM 3 C LIG 1 -2.833 -0.617 -1.613 0.00 0.00 +0.104 C BRANCH 3 5 ATOM 4 C LIG 1 -4.892 -1.199 -0.381 0.00 0.00 +0.215 C ATOM 5 N LIG 1 -4.263 -0.506 -1.396 0.00 0.00 -0.315 N ATOM 6 H LIG 1 -4.821 -0.033 -2.091 0.00 0.00 +0.149 HD ATOM 7 O LIG 1 -4.294 -1.950 0.380 0.00 0.00 -0.276 OA BRANCH 4 8 ATOM 8 C LIG 1 -6.393 -0.980 -0.357 0.00 0.00 +0.130 C BRANCH 8 16 ATOM 9 C LIG 1 -10.270 3.794 -1.133 0.00 0.00 +0.052 C ATOM 10 C LIG 1 -9.718 2.625 -0.382 0.00 0.00 -0.008 A ATOM 11 C LIG 1 -9.921 1.272 -0.616 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -10.734 0.744 -1.762 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -9.256 0.449 0.391 0.00 0.00 +0.035 A ATOM 14 C LIG 1 -9.404 -1.003 0.549 0.00 0.00 +0.076 C ATOM 15 N LIG 1 -8.431 -1.805 0.780 0.00 0.00 -0.271 NA ATOM 16 C LIG 1 -7.030 -1.413 0.969 0.00 0.00 +0.183 C ATOM 17 C LIG 1 -6.869 -0.422 2.080 0.00 0.00 +0.163 A ATOM 18 N LIG 1 -7.528 0.797 2.145 0.00 0.00 -0.275 N ATOM 19 C LIG 1 -6.991 1.406 3.277 0.00 0.00 +0.135 A ATOM 20 C LIG 1 -7.390 2.709 3.860 0.00 0.00 +0.088 C ATOM 21 N LIG 1 -6.108 0.603 3.834 0.00 0.00 -0.134 NA ATOM 22 N LIG 1 -6.037 -0.537 3.094 0.00 0.00 -0.132 NA ATOM 23 C LIG 1 -8.468 1.240 1.207 0.00 0.00 +0.097 A ATOM 24 S LIG 1 -8.668 2.894 0.933 0.00 0.00 -0.075 S BRANCH 14 25 ATOM 25 C LIG 1 -10.777 -1.592 0.472 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -11.883 -0.926 1.019 0.00 0.00 +0.011 A ATOM 27 C LIG 1 -13.152 -1.508 0.952 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -13.313 -2.757 0.353 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 -14.879 -3.467 0.270 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -12.215 -3.436 -0.173 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -10.944 -2.857 -0.108 0.00 0.00 +0.011 A ENDBRANCH 14 25 ENDBRANCH 8 16 ENDBRANCH 4 8 ENDBRANCH 3 5 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 32 ATOM 32 C LIG 1 -0.231 -0.942 -3.301 0.00 0.00 +0.002 C BRANCH 32 33 ATOM 33 C LIG 1 1.220 -1.299 -3.650 0.00 0.00 +0.019 C BRANCH 33 34 ATOM 34 C LIG 1 2.139 -1.584 -2.458 0.00 0.00 +0.101 C BRANCH 34 35 ATOM 35 N LIG 1 2.407 -0.363 -1.707 0.00 0.00 -0.344 N ATOM 36 H LIG 1 1.577 0.188 -1.498 0.00 0.00 +0.146 HD BRANCH 35 37 ATOM 37 C LIG 1 3.285 -0.388 -0.617 0.00 0.00 +0.027 A ATOM 38 C LIG 1 3.363 0.747 0.203 0.00 0.00 +0.023 A ATOM 39 C LIG 1 4.280 0.832 1.258 0.00 0.00 +0.006 A ATOM 40 C LIG 1 5.167 -0.217 1.514 0.00 0.00 -0.043 A ATOM 41 C LIG 1 5.111 -1.348 0.690 0.00 0.00 +0.006 A ATOM 42 C LIG 1 4.196 -1.420 -0.370 0.00 0.00 +0.023 A BRANCH 40 43 ATOM 43 C LIG 1 6.166 -0.129 2.647 0.00 0.00 +0.070 C BRANCH 43 44 ATOM 44 C LIG 1 7.608 -0.147 2.185 0.00 0.00 -0.042 A ATOM 45 C LIG 1 8.192 1.009 1.643 0.00 0.00 +0.017 A ATOM 46 C LIG 1 9.490 0.916 1.176 0.00 0.00 +0.042 A ATOM 47 C LIG 1 10.324 1.949 0.546 0.00 0.00 +0.248 C ATOM 48 N LIG 1 11.524 1.344 0.209 0.00 0.00 -0.282 N ATOM 49 C LIG 1 11.558 -0.069 0.578 0.00 0.00 +0.144 C ATOM 50 O LIG 1 9.998 3.108 0.371 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 10.224 -0.269 1.215 0.00 0.00 -0.018 A ATOM 52 C LIG 1 9.672 -1.414 1.760 0.00 0.00 +0.006 A ATOM 53 C LIG 1 8.361 -1.346 2.249 0.00 0.00 +0.004 A BRANCH 48 54 ATOM 54 C LIG 1 12.579 2.038 -0.529 0.00 0.00 +0.163 C ATOM 55 C LIG 1 13.402 1.103 -1.428 0.00 0.00 +0.240 C ATOM 56 O LIG 1 12.905 0.450 -2.347 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 14.720 0.917 -1.086 0.00 0.00 -0.255 N ATOM 58 H LIG 1 15.230 0.263 -1.667 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 15.289 1.161 0.137 0.00 0.00 +0.219 C ATOM 60 O LIG 1 16.360 0.637 0.441 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 14.498 2.008 1.105 0.00 0.00 +0.098 C ATOM 62 C LIG 1 13.484 2.877 0.380 0.00 0.00 +0.041 C ENDBRANCH 48 54 ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 14