REMARK Name = BDB043509 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.277 -2.823 -1.260 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.387 -2.659 -0.004 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.959 -2.895 -0.138 0.00 0.00 -0.304 N ATOM 4 H LIG 1 1.370 -2.949 -1.064 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.896 -2.428 1.096 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 1.898 -2.615 0.956 0.00 0.00 +0.146 C BRANCH 6 7 ATOM 7 C LIG 1 2.884 -1.588 0.401 0.00 0.00 +0.231 C ATOM 8 O LIG 1 3.340 -1.716 -0.745 0.00 0.00 -0.289 OA BRANCH 7 9 ATOM 9 C LIG 1 3.317 -0.459 1.324 0.00 0.00 +0.381 C ATOM 10 F LIG 1 2.649 -0.481 2.521 0.00 0.00 -0.187 F ATOM 11 F LIG 1 4.641 -0.623 1.671 0.00 0.00 -0.187 F BRANCH 9 12 ATOM 12 C LIG 1 3.119 0.888 0.604 0.00 0.00 +0.290 C ATOM 13 N LIG 1 4.275 1.433 0.055 0.00 0.00 -0.309 N ATOM 14 H LIG 1 5.145 0.913 0.140 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 2.024 1.438 0.491 0.00 0.00 -0.269 OA BRANCH 13 16 ATOM 16 C LIG 1 4.247 2.642 -0.754 0.00 0.00 +0.118 C BRANCH 16 17 ATOM 17 C LIG 1 4.181 2.350 -2.264 0.00 0.00 +0.060 C ATOM 18 C LIG 1 2.842 1.761 -2.714 0.00 0.00 +0.020 C BRANCH 17 19 ATOM 19 S LIG 1 4.657 3.792 -3.320 0.00 0.00 -0.156 S BRANCH 19 20 ATOM 20 C LIG 1 3.831 5.212 -2.520 0.00 0.00 +0.066 C ATOM 21 C LIG 1 2.333 5.262 -2.755 0.00 0.00 +0.015 C ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 12 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 22 ATOM 22 C LIG 1 2.594 -3.928 1.357 0.00 0.00 +0.033 C BRANCH 22 23 ATOM 23 C LIG 1 3.497 -3.800 2.605 0.00 0.00 -0.009 C ATOM 24 C LIG 1 4.992 -3.764 2.242 0.00 0.00 +0.003 C ATOM 25 C LIG 1 5.554 -5.122 1.815 0.00 0.00 +0.000 C ATOM 26 C LIG 1 5.243 -6.218 2.828 0.00 0.00 +0.000 C ATOM 27 C LIG 1 3.754 -6.285 3.143 0.00 0.00 +0.000 C ATOM 28 C LIG 1 3.228 -4.930 3.615 0.00 0.00 +0.003 C ENDBRANCH 22 23 ENDBRANCH 6 22 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 29 N LIG 1 -2.434 -1.924 -1.147 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -3.127 -2.245 -0.477 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 -2.302 -0.551 -1.207 0.00 0.00 +0.233 C ATOM 32 O LIG 1 -1.269 0.033 -1.523 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 C LIG 1 -3.583 0.227 -0.883 0.00 0.00 +0.167 C BRANCH 33 34 ATOM 34 N LIG 1 -3.203 1.525 -0.244 0.00 0.00 -0.168 NA ATOM 35 H LIG 1 -2.342 1.879 -0.679 0.00 0.00 +0.150 HD BRANCH 34 36 ATOM 36 S LIG 1 -2.888 1.413 1.398 0.00 0.00 +0.098 S ATOM 37 O LIG 1 -1.515 1.006 1.544 0.00 0.00 -0.141 OA ATOM 38 O LIG 1 -3.976 0.725 2.050 0.00 0.00 -0.141 OA BRANCH 36 39 ATOM 39 N LIG 1 -2.998 3.048 1.764 0.00 0.00 -0.162 NA ATOM 40 C LIG 1 -2.342 3.414 3.057 0.00 0.00 +0.138 C ATOM 41 C LIG 1 -2.807 4.798 3.510 0.00 0.00 +0.177 C ATOM 42 O LIG 1 -4.213 4.859 3.783 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 -4.983 3.957 2.977 0.00 0.00 +0.177 C ATOM 44 C LIG 1 -4.354 3.663 1.612 0.00 0.00 +0.138 C ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 45 ATOM 45 C LIG 1 -4.333 0.486 -2.200 0.00 0.00 +0.065 C BRANCH 45 46 ATOM 46 C LIG 1 -5.707 1.080 -1.988 0.00 0.00 -0.045 A ATOM 47 C LIG 1 -5.902 2.466 -2.064 0.00 0.00 +0.004 A ATOM 48 C LIG 1 -7.165 3.017 -1.851 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -8.246 2.188 -1.556 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -8.063 0.808 -1.468 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -6.800 0.255 -1.680 0.00 0.00 +0.004 A ENDBRANCH 45 46 ENDBRANCH 33 45 ENDBRANCH 31 33 ENDBRANCH 1 29 BRANCH 1 52 ATOM 52 C LIG 1 -0.618 -2.921 -2.654 0.00 0.00 +0.058 C BRANCH 52 54 ATOM 53 C LIG 1 0.204 -1.373 -4.450 0.00 0.00 +0.004 C ATOM 54 C LIG 1 0.187 -1.761 -3.167 0.00 0.00 -0.032 C ENDBRANCH 52 54 ENDBRANCH 1 52 TORSDOF 20