REMARK Name = BDB033176 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.505 2.729 1.173 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -2.034 1.375 1.274 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.620 1.957 1.514 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.154 1.324 2.671 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.741 -0.017 2.222 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.594 0.080 1.026 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 0.858 0.709 -0.082 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.259 2.077 0.262 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.371 3.252 1.889 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.926 2.436 0.931 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.831 3.167 1.381 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -4.005 4.349 2.015 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -5.266 4.755 2.233 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -6.380 4.102 1.878 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -6.176 2.938 1.234 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.831 1.246 0.271 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -4.425 0.028 -1.721 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.667 1.265 -1.100 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -4.730 2.416 -1.898 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -4.538 2.322 -3.280 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -4.279 1.087 -3.865 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -4.089 1.012 -5.189 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -4.213 -0.066 -3.100 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -5.452 -1.987 -0.723 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -4.312 -1.203 -0.922 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -3.191 -1.474 -0.498 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -5.358 -3.210 0.100 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -4.943 -2.919 1.544 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -4.464 -4.271 -0.542 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -7.680 -1.037 -0.174 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -6.783 -1.643 -1.242 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 2.889 0.718 1.325 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 3.978 0.551 0.236 0.00 0.00 +0.132 C ATOM 34 O LIG 1 5.145 1.254 0.702 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 6.299 1.010 -0.102 0.00 0.00 +0.180 C ATOM 36 C LIG 1 6.765 -0.455 0.020 0.00 0.00 +0.103 C ATOM 37 C LIG 1 5.629 -1.357 0.519 0.00 0.00 +0.025 C ATOM 38 C LIG 1 4.290 -0.926 -0.070 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 7.225 -0.979 -1.295 0.00 0.00 -0.174 NA ATOM 40 H LIG 1 6.569 -0.811 -2.059 0.00 0.00 +0.149 HD BRANCH 39 41 ATOM 41 S LIG 1 8.760 -0.563 -1.820 0.00 0.00 +0.097 S ATOM 42 O LIG 1 9.162 0.644 -1.143 0.00 0.00 -0.141 OA ATOM 43 O LIG 1 8.703 -0.645 -3.260 0.00 0.00 -0.141 OA BRANCH 41 44 ATOM 44 N LIG 1 9.649 -1.863 -1.240 0.00 0.00 -0.173 NA ATOM 45 C LIG 1 9.911 -1.938 0.202 0.00 0.00 +0.132 C ATOM 46 C LIG 1 9.371 -3.172 -1.852 0.00 0.00 +0.132 C ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 11