REMARK Name = BDB033188 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.612 0.187 -0.449 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.459 0.602 -1.221 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.571 0.305 0.007 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.423 1.433 0.315 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.564 0.893 1.174 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.357 -0.101 0.434 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.548 -0.975 -0.428 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.091 -1.084 0.020 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.898 0.367 0.794 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.058 -1.096 -1.954 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.324 -1.001 -0.773 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.254 -2.038 0.093 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.848 -3.184 -0.272 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.517 -3.397 -1.409 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -4.613 -2.331 -2.226 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.215 -0.118 -2.899 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.912 1.302 -1.789 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.721 1.101 -2.503 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -3.996 2.213 -2.957 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -4.424 3.507 -2.662 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -5.600 3.689 -1.947 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -6.025 4.931 -1.684 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.358 2.605 -1.527 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.171 -0.022 -0.099 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -6.835 0.201 -1.447 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -7.319 -0.424 -2.389 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -8.217 -1.040 0.154 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -9.039 -0.793 1.419 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -7.645 -2.459 0.162 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -6.758 1.546 1.829 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -6.269 0.367 1.000 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 3.272 -0.823 1.337 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 4.389 -1.650 0.633 0.00 0.00 +0.132 C ATOM 34 O LIG 1 5.055 -0.941 -0.422 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 5.840 0.169 0.023 0.00 0.00 +0.180 C ATOM 36 C LIG 1 6.967 -0.294 0.956 0.00 0.00 +0.102 C ATOM 37 C LIG 1 6.396 -1.117 2.114 0.00 0.00 +0.025 C ATOM 38 C LIG 1 5.422 -2.193 1.631 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 7.896 -1.132 0.185 0.00 0.00 -0.185 NA ATOM 40 H LIG 1 7.521 -1.853 -0.433 0.00 0.00 +0.148 HD BRANCH 39 41 ATOM 41 S LIG 1 9.542 -1.049 0.391 0.00 0.00 +0.060 S ATOM 42 O LIG 1 10.117 -2.104 -0.412 0.00 0.00 -0.153 OA ATOM 43 O LIG 1 9.808 -0.937 1.808 0.00 0.00 -0.153 OA BRANCH 41 44 ATOM 44 C LIG 1 9.942 0.482 -0.371 0.00 0.00 +0.123 A ATOM 45 C LIG 1 9.949 0.564 -1.751 0.00 0.00 +0.139 A ATOM 46 N LIG 1 10.245 1.704 -2.421 0.00 0.00 -0.261 NA ATOM 47 C LIG 1 10.564 2.786 -1.675 0.00 0.00 +0.111 A ATOM 48 C LIG 1 10.598 2.785 -0.288 0.00 0.00 +0.022 A ATOM 49 C LIG 1 10.282 1.606 0.380 0.00 0.00 +0.031 A ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 11