REMARK Name = BDB036279 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.933 -1.455 1.537 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -0.598 -2.703 1.023 0.00 0.00 -0.040 A ATOM 3 C LIG 1 -1.462 -3.918 0.858 0.00 0.00 +0.036 C ATOM 4 C LIG 1 -0.414 -5.017 0.638 0.00 0.00 +0.009 C ATOM 5 C LIG 1 0.790 -4.344 -0.029 0.00 0.00 +0.036 C ATOM 6 C LIG 1 0.685 -2.954 0.518 0.00 0.00 -0.044 A ATOM 7 C LIG 1 1.668 -1.979 0.519 0.00 0.00 +0.008 A ATOM 8 C LIG 1 1.371 -0.713 1.045 0.00 0.00 -0.039 A ATOM 9 C LIG 1 0.076 -0.473 1.560 0.00 0.00 +0.009 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.308 -1.141 2.080 0.00 0.00 +0.145 C BRANCH 10 22 ATOM 11 C LIG 1 -2.603 1.291 -0.602 0.00 0.00 +0.191 C ATOM 12 O LIG 1 -2.625 2.457 0.249 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 -3.869 2.857 0.630 0.00 0.00 +0.242 A ATOM 14 C LIG 1 -4.575 2.282 1.669 0.00 0.00 +0.168 A ATOM 15 C LIG 1 -5.820 2.818 2.022 0.00 0.00 +0.055 A ATOM 16 C LIG 1 -6.295 3.927 1.338 0.00 0.00 +0.061 A ATOM 17 C LIG 1 -5.518 4.452 0.320 0.00 0.00 +0.134 A ATOM 18 CL LIG 1 -7.811 4.621 1.740 0.00 0.00 -0.082 Cl ATOM 19 S LIG 1 -4.035 0.840 2.504 0.00 0.00 +0.066 S ATOM 20 O LIG 1 -5.164 -0.069 2.522 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 -3.399 1.257 3.734 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 -2.865 0.115 1.523 0.00 0.00 -0.169 NA ATOM 23 N LIG 1 -4.318 3.941 -0.047 0.00 0.00 -0.218 NA ATOM 24 C LIG 1 -3.206 0.046 0.079 0.00 0.00 +0.154 C BRANCH 11 26 ATOM 25 C LIG 1 -2.917 0.473 -2.998 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -3.184 1.583 -1.994 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 8 27 ATOM 27 C LIG 1 2.420 0.399 1.105 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 3.336 0.482 -0.134 0.00 0.00 -0.034 A ATOM 29 C LIG 1 2.804 0.883 -1.402 0.00 0.00 -0.017 A ATOM 30 C LIG 1 1.354 1.235 -1.595 0.00 0.00 +0.046 C ATOM 31 C LIG 1 3.687 0.921 -2.507 0.00 0.00 +0.116 A ATOM 32 N LIG 1 3.449 1.251 -3.820 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 4.588 1.145 -4.490 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 5.530 0.746 -3.618 0.00 0.00 -0.247 N ATOM 35 C LIG 1 6.881 0.551 -4.072 0.00 0.00 +0.175 C ATOM 36 C LIG 1 5.026 0.593 -2.355 0.00 0.00 +0.089 A ATOM 37 C LIG 1 5.579 0.217 -1.135 0.00 0.00 +0.030 A ATOM 38 C LIG 1 4.708 0.169 -0.039 0.00 0.00 +0.007 A ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 3.080 0.459 2.499 0.00 0.00 +0.133 C BRANCH 39 40 ATOM 40 C LIG 1 3.531 -0.869 3.054 0.00 0.00 +0.306 C ATOM 41 O LIG 1 4.274 -1.679 2.526 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 3.056 -1.095 4.294 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 3.402 -1.983 4.525 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 27 39 ENDBRANCH 8 27 TORSDOF 8