REMARK Name = BDB033235 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.965 -1.621 -1.998 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -2.788 -1.070 -2.509 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -2.360 -1.361 -3.757 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -3.108 -2.205 -4.481 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -4.246 -2.786 -4.089 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -4.662 -2.460 -2.849 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.021 -0.162 -1.735 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -0.761 0.403 -2.146 0.00 0.00 +0.115 C ATOM 9 C LIG 1 -0.105 -0.260 -0.916 0.00 0.00 +0.004 C ATOM 10 C LIG 1 0.737 0.662 -0.026 0.00 0.00 +0.025 C ATOM 11 C LIG 1 2.223 0.393 -0.256 0.00 0.00 +0.085 C ATOM 12 N LIG 1 2.600 -0.971 0.159 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 1.539 -1.963 -0.100 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.617 -1.576 -1.254 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -1.551 -0.423 -0.401 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 3.885 -1.387 -0.447 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 5.144 -0.589 -0.017 0.00 0.00 +0.132 C ATOM 18 O LIG 1 5.189 0.677 -0.693 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 5.723 1.769 0.069 0.00 0.00 +0.180 C ATOM 20 C LIG 1 6.949 1.369 0.901 0.00 0.00 +0.102 C ATOM 21 C LIG 1 6.607 0.222 1.863 0.00 0.00 +0.025 C ATOM 22 C LIG 1 5.298 -0.479 1.500 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 8.031 0.910 -0.010 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 7.706 0.360 -0.811 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 9.181 2.032 -0.507 0.00 0.00 +0.032 S ATOM 26 O LIG 1 9.758 1.488 -1.715 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 8.554 3.335 -0.488 0.00 0.00 -0.158 OA BRANCH 25 28 ATOM 28 C LIG 1 10.402 1.940 0.820 0.00 0.00 +0.142 C ATOM 29 C LIG 1 10.949 0.527 0.986 0.00 0.00 +0.033 C ATOM 30 C LIG 1 11.531 2.929 0.549 0.00 0.00 +0.033 C ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 31 ATOM 31 O LIG 1 -4.409 -1.243 -0.754 0.00 0.00 -0.450 OA BRANCH 31 33 ATOM 32 C LIG 1 -6.470 -2.020 0.212 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -5.097 -2.179 -0.020 0.00 0.00 +0.141 A ATOM 34 C LIG 1 -4.411 -3.252 0.556 0.00 0.00 +0.050 A ATOM 35 C LIG 1 -5.111 -4.183 1.327 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -6.483 -4.033 1.516 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -7.146 -4.938 2.245 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -7.175 -2.964 0.962 0.00 0.00 +0.055 A BRANCH 32 40 ATOM 39 N LIG 1 -7.001 0.391 0.006 0.00 0.00 -0.291 N ATOM 40 C LIG 1 -7.218 -0.927 -0.427 0.00 0.00 +0.251 C ATOM 41 O LIG 1 -7.984 -1.262 -1.326 0.00 0.00 -0.270 OA BRANCH 39 42 ATOM 42 C LIG 1 -6.218 0.720 1.241 0.00 0.00 +0.088 C ATOM 43 C LIG 1 -5.004 1.649 1.050 0.00 0.00 +0.098 C ATOM 44 C LIG 1 -5.355 2.270 2.421 0.00 0.00 +0.252 C ATOM 45 F LIG 1 -5.199 3.608 2.518 0.00 0.00 -0.206 F ATOM 46 F LIG 1 -4.716 1.722 3.481 0.00 0.00 -0.206 F ATOM 47 C LIG 1 -6.805 1.776 2.201 0.00 0.00 +0.098 C ENDBRANCH 39 42 BRANCH 39 49 ATOM 48 C LIG 1 -7.111 1.501 -2.237 0.00 0.00 +0.028 C ATOM 49 C LIG 1 -7.604 1.489 -0.786 0.00 0.00 +0.070 C ATOM 50 C LIG 1 -9.131 1.500 -0.704 0.00 0.00 +0.028 C ENDBRANCH 39 49 ENDBRANCH 32 40 ENDBRANCH 31 33 ENDBRANCH 1 31 TORSDOF 11