REMARK Name = BDB043459 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.107 0.661 1.214 0.00 0.00 -0.285 N ATOM 2 C LIG 1 -1.024 0.566 0.050 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -2.430 1.205 0.370 0.00 0.00 +0.174 C ATOM 4 O LIG 1 -2.930 0.983 1.700 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 -2.146 0.090 2.483 0.00 0.00 +0.215 C ATOM 6 C LIG 1 -0.644 0.438 2.485 0.00 0.00 +0.246 C ATOM 7 O LIG 1 0.041 0.432 3.505 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.469 1.201 -1.228 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -0.086 2.553 -1.272 0.00 0.00 +0.007 A ATOM 10 C LIG 1 0.412 3.115 -2.450 0.00 0.00 +0.020 A ATOM 11 C LIG 1 0.524 2.332 -3.596 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 1.141 3.023 -5.046 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 0.139 0.995 -3.576 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.358 0.433 -2.398 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -3.509 0.770 -0.611 0.00 0.00 -0.015 A ATOM 16 C LIG 1 -4.068 -0.517 -0.560 0.00 0.00 +0.026 A ATOM 17 C LIG 1 -5.040 -0.901 -1.485 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -5.710 -2.485 -1.408 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -5.469 -0.017 -2.471 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -4.923 1.264 -2.532 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.951 1.655 -1.609 0.00 0.00 +0.006 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 1.366 0.532 1.040 0.00 0.00 +0.092 C BRANCH 22 24 ATOM 23 C LIG 1 3.501 1.946 1.086 0.00 0.00 +0.006 C ATOM 24 C LIG 1 2.074 1.791 1.589 0.00 0.00 +0.020 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 1.931 -0.781 1.668 0.00 0.00 +0.131 C BRANCH 25 26 ATOM 26 N LIG 1 2.932 -1.418 0.751 0.00 0.00 -0.182 NA ATOM 27 C LIG 1 4.135 -1.893 1.469 0.00 0.00 +0.131 C BRANCH 26 28 ATOM 28 S LIG 1 2.255 -2.576 -0.315 0.00 0.00 +0.034 S ATOM 29 O LIG 1 1.018 -2.029 -0.832 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 2.273 -3.854 0.361 0.00 0.00 -0.158 OA BRANCH 28 31 ATOM 31 C LIG 1 3.427 -2.717 -1.699 0.00 0.00 +0.148 C ATOM 32 C LIG 1 3.556 -1.456 -2.515 0.00 0.00 +0.029 C ATOM 33 C LIG 1 2.824 -2.646 -3.076 0.00 0.00 +0.029 C ENDBRANCH 28 31 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 34 ATOM 34 C LIG 1 -2.713 0.105 3.900 0.00 0.00 +0.161 C BRANCH 34 35 ATOM 35 C LIG 1 -2.209 -1.014 4.765 0.00 0.00 +0.308 C ATOM 36 O LIG 1 -2.192 -1.010 5.986 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -1.839 -2.119 4.093 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -1.562 -2.738 4.803 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 11