REMARK Name = BDB036289 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.834 1.602 -0.116 0.00 0.00 -0.028 A ATOM 2 C LIG 1 0.669 1.272 -1.455 0.00 0.00 -0.040 A ATOM 3 C LIG 1 1.696 1.223 -2.546 0.00 0.00 +0.036 C ATOM 4 C LIG 1 0.814 1.225 -3.802 0.00 0.00 +0.009 C ATOM 5 C LIG 1 -0.505 0.551 -3.409 0.00 0.00 +0.036 C ATOM 6 C LIG 1 -0.580 0.885 -1.950 0.00 0.00 -0.044 A ATOM 7 C LIG 1 -1.693 0.801 -1.127 0.00 0.00 +0.008 A ATOM 8 C LIG 1 -1.568 1.098 0.241 0.00 0.00 -0.039 A ATOM 9 C LIG 1 -0.305 1.536 0.711 0.00 0.00 +0.009 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.170 1.998 0.464 0.00 0.00 +0.145 C BRANCH 10 23 ATOM 11 C LIG 1 5.223 0.001 -0.616 0.00 0.00 +0.189 C ATOM 12 O LIG 1 5.779 -0.737 0.487 0.00 0.00 -0.485 OA ATOM 13 C LIG 1 4.969 -1.773 0.850 0.00 0.00 +0.150 A ATOM 14 C LIG 1 3.746 -1.597 1.494 0.00 0.00 +0.148 A ATOM 15 C LIG 1 2.958 -2.708 1.827 0.00 0.00 +0.055 A ATOM 16 C LIG 1 3.414 -3.991 1.524 0.00 0.00 +0.078 A ATOM 17 C LIG 1 4.651 -4.160 0.906 0.00 0.00 +0.145 A ATOM 18 F LIG 1 5.108 -5.386 0.614 0.00 0.00 -0.204 F ATOM 19 CL LIG 1 2.439 -5.351 1.925 0.00 0.00 -0.081 Cl ATOM 20 S LIG 1 3.186 0.018 1.952 0.00 0.00 +0.065 S ATOM 21 O LIG 1 4.195 0.629 2.789 0.00 0.00 -0.153 OA ATOM 22 O LIG 1 1.827 -0.134 2.432 0.00 0.00 -0.153 OA ATOM 23 N LIG 1 3.130 0.857 0.464 0.00 0.00 -0.169 NA ATOM 24 C LIG 1 5.435 -3.059 0.575 0.00 0.00 +0.087 A ATOM 25 C LIG 1 4.462 1.233 -0.105 0.00 0.00 +0.154 C BRANCH 11 27 ATOM 26 C LIG 1 7.445 1.277 -0.887 0.00 0.00 +0.007 C ATOM 27 C LIG 1 6.390 0.391 -1.541 0.00 0.00 +0.042 C ENDBRANCH 11 27 ENDBRANCH 10 23 ENDBRANCH 1 10 BRANCH 8 28 ATOM 28 C LIG 1 -2.774 1.065 1.194 0.00 0.00 +0.060 C BRANCH 28 29 ATOM 29 C LIG 1 -3.982 0.249 0.685 0.00 0.00 -0.034 A ATOM 30 C LIG 1 -5.241 0.857 0.414 0.00 0.00 -0.017 A ATOM 31 C LIG 1 -5.466 2.336 0.566 0.00 0.00 +0.046 C ATOM 32 C LIG 1 -6.288 0.012 -0.020 0.00 0.00 +0.116 A ATOM 33 N LIG 1 -7.587 0.311 -0.344 0.00 0.00 -0.129 NA ATOM 34 N LIG 1 -8.199 -0.809 -0.700 0.00 0.00 -0.065 NA ATOM 35 N LIG 1 -7.302 -1.803 -0.603 0.00 0.00 -0.247 N ATOM 36 C LIG 1 -7.689 -3.146 -0.943 0.00 0.00 +0.175 C ATOM 37 C LIG 1 -6.080 -1.353 -0.179 0.00 0.00 +0.089 A ATOM 38 C LIG 1 -4.856 -1.972 0.065 0.00 0.00 +0.030 A ATOM 39 C LIG 1 -3.819 -1.145 0.501 0.00 0.00 +0.007 A ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 -2.458 0.587 2.633 0.00 0.00 +0.133 C BRANCH 40 41 ATOM 41 C LIG 1 -2.949 1.618 3.613 0.00 0.00 +0.306 C ATOM 42 O LIG 1 -2.274 2.557 4.007 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -4.234 1.439 3.992 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -4.677 0.674 3.575 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 8 28 TORSDOF 8