REMARK Name = BDB022714 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.424 -0.052 -1.353 0.00 0.00 +0.069 A ATOM 2 C LIG 1 2.096 0.854 -2.369 0.00 0.00 +0.145 A ATOM 3 F LIG 1 2.681 2.063 -2.387 0.00 0.00 -0.204 F ATOM 4 C LIG 1 1.179 0.531 -3.364 0.00 0.00 +0.040 A ATOM 5 C LIG 1 0.561 -0.714 -3.353 0.00 0.00 +0.008 A ATOM 6 C LIG 1 0.862 -1.642 -2.346 0.00 0.00 -0.028 A ATOM 7 C LIG 1 1.805 -1.305 -1.354 0.00 0.00 +0.031 A ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 3.899 -0.354 0.655 0.00 0.00 +0.220 C ATOM 9 N LIG 1 3.367 0.375 -0.392 0.00 0.00 -0.283 N ATOM 10 H LIG 1 3.697 1.328 -0.522 0.00 0.00 +0.155 HD ATOM 11 O LIG 1 3.616 -1.517 0.933 0.00 0.00 -0.275 OA BRANCH 8 15 ATOM 12 C LIG 1 7.358 1.285 2.757 0.00 0.00 +0.073 C ATOM 13 C LIG 1 6.392 0.405 3.566 0.00 0.00 +0.023 C ATOM 14 C LIG 1 5.405 -0.370 2.689 0.00 0.00 +0.014 C ATOM 15 C LIG 1 4.910 0.447 1.485 0.00 0.00 +0.075 C ATOM 16 C LIG 1 6.079 0.936 0.606 0.00 0.00 +0.014 C ATOM 17 C LIG 1 7.446 0.866 1.287 0.00 0.00 +0.023 C BRANCH 12 19 ATOM 18 C LIG 1 9.704 0.582 3.556 0.00 0.00 +0.237 C ATOM 19 N LIG 1 8.659 1.443 3.401 0.00 0.00 -0.309 N ATOM 20 H LIG 1 8.874 2.357 3.791 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 10.746 0.953 4.092 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 10.357 -1.221 2.077 0.00 0.00 +0.013 C ATOM 23 C LIG 1 9.553 -0.802 3.067 0.00 0.00 +0.059 C ENDBRANCH 18 23 ENDBRANCH 12 19 ENDBRANCH 8 15 ENDBRANCH 1 9 BRANCH 6 24 ATOM 24 C LIG 1 0.123 -2.964 -2.275 0.00 0.00 +0.139 C BRANCH 24 25 ATOM 25 N LIG 1 -0.906 -2.901 -1.246 0.00 0.00 -0.309 N ATOM 26 H LIG 1 -0.488 -2.783 -0.327 0.00 0.00 +0.149 HD BRANCH 25 27 ATOM 27 C LIG 1 -2.023 -2.091 -1.347 0.00 0.00 +0.223 A ATOM 28 N LIG 1 -2.833 -2.037 -2.497 0.00 0.00 -0.183 N ATOM 29 C LIG 1 -3.951 -1.238 -2.525 0.00 0.00 +0.168 A ATOM 30 C LIG 1 -4.550 -1.459 -3.750 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -3.695 -2.400 -4.382 0.00 0.00 +0.141 A ATOM 32 N LIG 1 -4.263 -0.457 -1.456 0.00 0.00 -0.175 NA ATOM 33 C LIG 1 -3.465 -0.547 -0.435 0.00 0.00 +0.323 A ATOM 34 N LIG 1 -2.643 -2.747 -3.632 0.00 0.00 -0.170 NA ATOM 35 N LIG 1 -2.361 -1.357 -0.320 0.00 0.00 -0.161 NA BRANCH 30 36 ATOM 36 C LIG 1 -5.812 -0.864 -4.300 0.00 0.00 +0.018 C ATOM 37 C LIG 1 -7.025 -1.203 -3.433 0.00 0.00 +0.012 C ATOM 38 C LIG 1 -5.686 0.648 -4.492 0.00 0.00 +0.012 C ENDBRANCH 30 36 BRANCH 33 39 ATOM 39 O LIG 1 -3.633 0.193 0.686 0.00 0.00 -0.459 OA BRANCH 39 40 ATOM 40 C LIG 1 -4.747 1.105 0.736 0.00 0.00 +0.179 C ATOM 41 C LIG 1 -4.387 2.203 1.746 0.00 0.00 +0.060 C ATOM 42 C LIG 1 -5.650 2.837 2.320 0.00 0.00 +0.087 C ATOM 43 N LIG 1 -6.460 1.871 3.081 0.00 0.00 -0.305 NA ATOM 44 C LIG 1 -7.858 2.294 3.136 0.00 0.00 +0.104 C ATOM 45 C LIG 1 -6.320 0.480 2.617 0.00 0.00 +0.087 C ATOM 46 C LIG 1 -6.036 0.364 1.120 0.00 0.00 +0.060 C ENDBRANCH 39 40 ENDBRANCH 33 39 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 6 24 TORSDOF 10