REMARK Name = BDB033137 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.790 -0.033 0.882 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.923 -0.909 1.639 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.706 -0.231 0.978 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.042 0.881 1.807 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.286 0.377 2.373 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.249 0.082 1.299 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.625 -0.522 0.109 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.310 -1.236 0.420 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.733 0.289 -0.050 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.641 0.595 2.357 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.590 0.955 1.518 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.297 2.254 1.286 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.009 3.175 1.953 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.997 2.933 2.819 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.297 1.632 2.993 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -5.026 -0.680 2.674 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.326 -1.248 0.643 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.394 -1.528 1.654 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -4.829 -2.810 1.725 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -5.151 -3.782 0.778 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -6.067 -3.485 -0.223 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -6.407 -4.435 -1.106 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.665 -2.233 -0.296 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.983 0.845 -0.498 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -7.107 0.001 0.611 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -7.879 0.182 1.548 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -7.901 1.992 -0.646 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -9.367 1.560 -0.720 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -7.683 3.069 0.414 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -6.192 0.415 -2.820 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -5.823 0.811 -1.399 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 3.396 -0.693 1.813 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 4.721 -0.550 1.013 0.00 0.00 +0.132 C ATOM 34 O LIG 1 4.618 -1.145 -0.282 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 5.872 -1.274 -0.955 0.00 0.00 +0.180 C ATOM 36 C LIG 1 6.821 -0.069 -0.790 0.00 0.00 +0.102 C ATOM 37 C LIG 1 6.050 1.167 -0.338 0.00 0.00 +0.025 C ATOM 38 C LIG 1 5.189 0.908 0.899 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 7.875 -0.412 0.203 0.00 0.00 -0.189 NA ATOM 40 H LIG 1 7.580 -0.429 1.179 0.00 0.00 +0.148 HD BRANCH 39 41 ATOM 41 S LIG 1 9.387 0.323 0.094 0.00 0.00 +0.032 S ATOM 42 O LIG 1 9.782 0.501 1.476 0.00 0.00 -0.158 OA ATOM 43 O LIG 1 9.295 1.446 -0.808 0.00 0.00 -0.158 OA BRANCH 41 44 ATOM 44 C LIG 1 10.404 -0.981 -0.585 0.00 0.00 +0.213 C BRANCH 44 45 ATOM 45 C LIG 1 10.106 -1.274 -2.038 0.00 0.00 +0.183 C BRANCH 45 46 ATOM 46 O LIG 1 10.908 -0.434 -2.867 0.00 0.00 -0.381 OA ATOM 47 C LIG 1 10.554 -0.547 -4.240 0.00 0.00 +0.194 C ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 13