REMARK Name = BDB019044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.956 1.797 -0.124 0.00 0.00 +0.031 A ATOM 2 C LIG 1 -0.932 0.388 -0.323 0.00 0.00 +0.104 A ATOM 3 N LIG 1 0.315 -0.182 -0.516 0.00 0.00 -0.269 N ATOM 4 C LIG 1 0.127 -1.534 -0.644 0.00 0.00 +0.209 A ATOM 5 N LIG 1 -1.143 -1.865 -0.590 0.00 0.00 -0.216 NA ATOM 6 C LIG 1 1.516 0.560 -0.547 0.00 0.00 +0.202 A ATOM 7 N LIG 1 1.467 1.851 -0.360 0.00 0.00 -0.223 NA ATOM 8 C LIG 1 -1.821 -0.672 -0.390 0.00 0.00 +0.208 A ATOM 9 C LIG 1 0.235 2.434 -0.155 0.00 0.00 +0.125 A ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 -5.458 5.184 0.657 0.00 0.00 +0.088 C ATOM 11 C LIG 1 -4.264 4.304 0.462 0.00 0.00 +0.126 A ATOM 12 N LIG 1 -3.653 3.827 1.563 0.00 0.00 -0.237 NA ATOM 13 C LIG 1 -2.601 2.992 1.381 0.00 0.00 +0.050 A ATOM 14 C LIG 1 -1.946 2.487 2.635 0.00 0.00 +0.066 C ATOM 15 C LIG 1 -2.141 2.635 0.119 0.00 0.00 +0.025 A ATOM 16 C LIG 1 -2.848 3.184 -0.937 0.00 0.00 +0.123 A ATOM 17 N LIG 1 -3.900 4.016 -0.799 0.00 0.00 -0.240 NA ENDBRANCH 1 15 BRANCH 8 18 ATOM 18 S LIG 1 -3.552 -0.597 -0.253 0.00 0.00 +0.044 S ATOM 19 O LIG 1 -3.788 -0.155 1.107 0.00 0.00 -0.163 OA ATOM 20 O LIG 1 -3.967 0.174 -1.410 0.00 0.00 -0.163 OA BRANCH 18 21 ATOM 21 C LIG 1 -4.143 -2.256 -0.427 0.00 0.00 +0.095 A ATOM 22 C LIG 1 -4.517 -2.729 -1.689 0.00 0.00 +0.027 A ATOM 23 C LIG 1 -5.015 -4.026 -1.816 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -5.147 -4.837 -0.688 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.787 -4.356 0.571 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -4.288 -3.060 0.708 0.00 0.00 +0.027 A ENDBRANCH 18 21 ENDBRANCH 8 18 BRANCH 6 27 ATOM 27 N LIG 1 2.706 -0.102 -0.768 0.00 0.00 -0.310 N ATOM 28 H LIG 1 2.663 -0.963 -1.302 0.00 0.00 +0.149 HD BRANCH 27 29 ATOM 29 C LIG 1 3.931 0.640 -1.021 0.00 0.00 +0.143 C BRANCH 29 30 ATOM 30 C LIG 1 5.098 -0.300 -0.957 0.00 0.00 +0.012 A ATOM 31 C LIG 1 5.639 -0.732 0.250 0.00 0.00 +0.005 A ATOM 32 C LIG 1 5.292 -0.355 1.642 0.00 0.00 +0.080 C ATOM 33 C LIG 1 6.081 -1.427 2.394 0.00 0.00 +0.234 C ATOM 34 O LIG 1 7.146 -1.913 1.544 0.00 0.00 -0.491 OA ATOM 35 C LIG 1 6.721 -1.602 0.279 0.00 0.00 +0.124 A ATOM 36 C LIG 1 7.311 -2.083 -0.872 0.00 0.00 +0.049 A ATOM 37 C LIG 1 6.773 -1.681 -2.094 0.00 0.00 +0.042 A ATOM 38 C LIG 1 5.680 -0.805 -2.127 0.00 0.00 +0.129 A ATOM 39 F LIG 1 5.181 -0.449 -3.320 0.00 0.00 -0.205 F ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 6 27 TORSDOF 6