REMARK Name = BDB033208 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.571 0.965 1.669 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.144 0.814 1.816 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -1.194 -0.253 0.694 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -1.285 -1.697 1.186 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.073 -2.148 1.731 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.235 -1.581 1.018 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 0.908 -1.226 -0.360 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.141 -0.104 -0.412 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.562 0.375 0.355 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.876 0.601 2.427 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.515 0.715 2.693 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.056 0.610 3.962 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.947 0.343 4.928 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.264 0.169 4.761 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.698 0.297 3.494 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -5.433 0.702 1.185 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.803 2.030 -0.745 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.620 1.958 0.648 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.672 3.139 1.399 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -5.880 4.365 0.759 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -6.033 4.412 -0.624 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -6.226 5.593 -1.224 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -5.991 3.256 -1.388 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.777 -0.101 -1.570 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -5.719 0.817 -1.577 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -4.689 0.691 -2.234 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -5.486 -2.232 -1.704 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -6.611 -1.379 -2.297 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -6.440 -1.193 -3.808 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -8.091 0.180 -0.941 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -8.450 -0.844 0.137 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -9.200 0.306 -1.986 0.00 0.00 +0.028 C ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 33 ATOM 33 C LIG 1 2.389 -2.496 1.143 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 3.763 -1.931 0.705 0.00 0.00 +0.132 C ATOM 35 O LIG 1 4.133 -0.817 1.518 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 5.282 -0.122 1.019 0.00 0.00 +0.180 C ATOM 37 C LIG 1 6.428 -1.054 0.564 0.00 0.00 +0.102 C ATOM 38 C LIG 1 6.227 -2.450 1.147 0.00 0.00 +0.025 C ATOM 39 C LIG 1 4.841 -3.019 0.837 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 40 N LIG 1 6.464 -1.113 -0.918 0.00 0.00 -0.185 NA ATOM 41 H LIG 1 5.689 -1.583 -1.381 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 S LIG 1 7.916 -1.418 -1.699 0.00 0.00 +0.062 S ATOM 43 O LIG 1 7.596 -1.623 -3.092 0.00 0.00 -0.153 OA ATOM 44 O LIG 1 8.674 -2.376 -0.928 0.00 0.00 -0.153 OA BRANCH 42 45 ATOM 45 C LIG 1 8.852 0.007 -1.668 0.00 0.00 +0.142 A ATOM 46 C LIG 1 9.733 0.438 -0.700 0.00 0.00 +0.137 A ATOM 47 N LIG 1 10.214 1.624 -1.163 0.00 0.00 -0.266 N ATOM 48 N LIG 1 9.685 2.014 -2.333 0.00 0.00 -0.177 NA ATOM 49 C LIG 1 8.861 1.009 -2.650 0.00 0.00 +0.163 A BRANCH 47 50 ATOM 50 C LIG 1 11.184 2.456 -0.421 0.00 0.00 +0.107 C ATOM 51 C LIG 1 12.566 1.962 -0.064 0.00 0.00 +0.029 C ATOM 52 C LIG 1 12.405 3.047 -1.085 0.00 0.00 +0.029 C ENDBRANCH 47 50 ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 12