REMARK Name = BDB054773 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.827 -2.400 -0.289 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.567 -1.572 -1.481 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 0.532 -2.178 -2.300 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 1.400 -0.992 -1.623 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.372 -3.325 0.075 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 0.122 -4.338 0.969 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -0.614 -4.949 1.154 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -1.588 -2.668 0.746 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -2.366 -1.598 -0.049 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -3.245 -0.807 0.932 0.00 0.00 +0.216 C ATOM 11 N LIG 1 -3.610 0.439 0.463 0.00 0.00 -0.314 N ATOM 12 H LIG 1 -3.039 0.837 -0.276 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -3.624 -1.258 2.009 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 -4.348 1.382 1.288 0.00 0.00 +0.119 C BRANCH 14 15 ATOM 15 C LIG 1 -5.342 2.262 0.501 0.00 0.00 +0.057 C ATOM 16 C LIG 1 -6.378 1.409 -0.249 0.00 0.00 +0.022 C ATOM 17 C LIG 1 -6.100 3.147 1.514 0.00 0.00 +0.022 C BRANCH 15 18 ATOM 18 C LIG 1 -4.573 3.179 -0.462 0.00 0.00 +0.218 C ATOM 19 O LIG 1 -4.420 4.384 -0.286 0.00 0.00 -0.275 OA ATOM 20 N LIG 1 -3.978 2.588 -1.542 0.00 0.00 -0.329 N ATOM 21 H LIG 1 -4.372 1.751 -1.950 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -3.564 3.243 -2.197 0.00 0.00 +0.145 HD ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 24 ATOM 23 C LIG 1 -2.524 -2.236 -2.540 0.00 0.00 +0.008 C ATOM 24 C LIG 1 -3.272 -2.101 -1.213 0.00 0.00 -0.005 C ATOM 25 C LIG 1 -4.019 -3.400 -0.901 0.00 0.00 +0.008 C ENDBRANCH 9 24 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 26 ATOM 26 C LIG 1 1.346 -1.572 0.932 0.00 0.00 +0.106 C BRANCH 26 27 ATOM 27 N LIG 1 2.422 -0.634 0.559 0.00 0.00 -0.286 NA ATOM 28 C LIG 1 3.654 -0.633 1.391 0.00 0.00 +0.033 C ATOM 29 C LIG 1 4.537 -1.785 0.872 0.00 0.00 +0.029 C ATOM 30 C LIG 1 3.405 -0.832 2.904 0.00 0.00 +0.029 C ATOM 31 C LIG 1 4.458 0.710 1.244 0.00 0.00 +0.135 C ATOM 32 N LIG 1 4.271 1.379 -0.045 0.00 0.00 -0.266 N ATOM 33 C LIG 1 2.962 1.476 -0.542 0.00 0.00 +0.234 C ATOM 34 O LIG 1 2.635 2.032 -1.590 0.00 0.00 -0.274 OA ATOM 35 C LIG 1 1.928 0.736 0.318 0.00 0.00 +0.181 C BRANCH 32 36 ATOM 36 C LIG 1 5.350 2.125 -0.605 0.00 0.00 +0.075 A ATOM 37 C LIG 1 5.189 3.435 -1.080 0.00 0.00 +0.180 A ATOM 38 F LIG 1 4.031 4.094 -0.912 0.00 0.00 -0.201 F ATOM 39 C LIG 1 6.265 4.123 -1.636 0.00 0.00 +0.160 A ATOM 40 F LIG 1 6.109 5.384 -2.064 0.00 0.00 -0.202 F ATOM 41 C LIG 1 7.520 3.531 -1.728 0.00 0.00 +0.041 A ATOM 42 C LIG 1 7.702 2.236 -1.248 0.00 0.00 +0.005 A ATOM 43 C LIG 1 6.625 1.540 -0.686 0.00 0.00 +0.026 A ENDBRANCH 32 36 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 13