REMARK Name = BDB047192 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.541 -0.306 -0.057 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -0.971 -0.528 0.199 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -0.843 -1.827 1.062 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -1.479 -3.075 0.438 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -2.764 -2.771 -0.319 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -3.346 -1.536 0.191 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -4.461 -1.463 1.020 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -4.884 -0.439 1.537 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.094 -0.781 -1.082 0.00 0.00 +0.261 C ATOM 10 N LIG 1 1.300 -0.660 -1.031 0.00 0.00 -0.298 N ATOM 11 C LIG 1 2.098 -0.289 0.144 0.00 0.00 +0.111 C ATOM 12 C LIG 1 3.565 -0.656 -0.023 0.00 0.00 +0.063 C ATOM 13 C LIG 1 4.173 0.086 -1.218 0.00 0.00 +0.178 C ATOM 14 C LIG 1 3.188 0.175 -2.398 0.00 0.00 +0.063 C ATOM 15 C LIG 1 2.053 -0.838 -2.280 0.00 0.00 +0.111 C ATOM 16 O LIG 1 -0.627 -1.155 -2.132 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 5.351 -0.590 -1.697 0.00 0.00 -0.473 OA BRANCH 17 18 ATOM 18 C LIG 1 6.487 -0.096 -1.103 0.00 0.00 +0.215 A ATOM 19 N LIG 1 6.578 -0.169 0.240 0.00 0.00 -0.221 NA ATOM 20 C LIG 1 7.717 0.311 0.798 0.00 0.00 +0.127 A ATOM 21 C LIG 1 8.769 0.841 0.065 0.00 0.00 +0.055 A ATOM 22 C LIG 1 8.644 0.894 -1.322 0.00 0.00 +0.020 A ATOM 23 C LIG 1 7.488 0.399 -1.923 0.00 0.00 +0.068 A BRANCH 21 24 ATOM 24 C LIG 1 9.979 1.373 0.719 0.00 0.00 +0.243 C ATOM 25 O LIG 1 10.618 2.293 0.226 0.00 0.00 -0.270 OA ATOM 26 N LIG 1 10.378 0.775 1.881 0.00 0.00 -0.325 N ATOM 27 H LIG 1 10.071 -0.152 2.145 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 11.267 1.086 2.250 0.00 0.00 +0.145 HD ENDBRANCH 21 24 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 29 ATOM 29 C LIG 1 -5.198 -2.693 1.323 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -6.295 -3.111 0.566 0.00 0.00 +0.070 A ATOM 31 C LIG 1 -6.961 -4.276 0.970 0.00 0.00 +0.033 A ATOM 32 C LIG 1 -6.510 -4.953 2.093 0.00 0.00 +0.111 A ATOM 33 N LIG 1 -5.456 -4.554 2.837 0.00 0.00 -0.262 NA ATOM 34 C LIG 1 -4.831 -3.419 2.447 0.00 0.00 +0.124 A BRANCH 30 35 ATOM 35 C LIG 1 -6.752 -2.335 -0.638 0.00 0.00 +0.418 C ATOM 36 F LIG 1 -7.186 -1.084 -0.341 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -7.792 -2.936 -1.284 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -5.779 -2.204 -1.582 0.00 0.00 -0.166 F ENDBRANCH 30 35 ENDBRANCH 7 29 BRANCH 1 39 ATOM 39 C LIG 1 -2.933 0.321 -1.421 0.00 0.00 +0.027 C BRANCH 39 41 ATOM 40 C LIG 1 -4.396 2.272 -0.654 0.00 0.00 +0.004 C ATOM 41 C LIG 1 -4.313 0.989 -1.460 0.00 0.00 -0.001 C ENDBRANCH 39 41 ENDBRANCH 1 39 BRANCH 2 42 ATOM 42 O LIG 1 -0.456 0.506 1.075 0.00 0.00 -0.475 OA BRANCH 42 43 ATOM 43 C LIG 1 -0.666 1.817 0.754 0.00 0.00 +0.122 A ATOM 44 C LIG 1 -1.219 2.609 1.759 0.00 0.00 +0.046 A ATOM 45 C LIG 1 -1.446 3.969 1.544 0.00 0.00 +0.016 A ATOM 46 C LIG 1 -1.095 4.561 0.324 0.00 0.00 +0.055 A ATOM 47 C LIG 1 -0.510 3.764 -0.668 0.00 0.00 +0.016 A ATOM 48 C LIG 1 -0.289 2.402 -0.451 0.00 0.00 +0.046 A BRANCH 46 49 ATOM 49 C LIG 1 -1.345 6.027 0.065 0.00 0.00 +0.417 C ATOM 50 F LIG 1 -0.219 6.681 -0.335 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -1.802 6.706 1.153 0.00 0.00 -0.166 F ATOM 52 F LIG 1 -2.264 6.231 -0.917 0.00 0.00 -0.166 F ENDBRANCH 46 49 ENDBRANCH 42 43 ENDBRANCH 2 42 TORSDOF 11