REMARK Name = BDB043408 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.832 0.168 -1.387 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.256 0.729 -1.542 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.078 0.711 -0.839 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.094 0.820 0.177 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -3.341 0.245 -2.674 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.491 1.324 -0.829 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 -5.196 -0.640 0.522 0.00 0.00 +0.401 C ATOM 8 N LIG 1 -5.404 0.243 -0.486 0.00 0.00 -0.269 N ATOM 9 H LIG 1 -6.217 0.074 -1.063 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 -4.225 -0.641 1.260 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 -6.246 -1.489 0.571 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 -7.697 -3.181 1.356 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -6.367 -2.466 1.636 0.00 0.00 +0.107 C ATOM 14 C LIG 1 -5.236 -3.496 1.591 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -6.460 -1.774 3.001 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 -4.170 2.308 0.311 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -5.360 3.134 0.742 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -5.639 4.356 0.119 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -6.734 5.123 0.525 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -7.558 4.673 1.556 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -7.292 3.456 2.179 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.198 2.689 1.774 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.183 0.055 -0.237 0.00 0.00 +0.234 C ATOM 24 N LIG 1 1.318 -0.664 -0.540 0.00 0.00 -0.308 N ATOM 25 H LIG 1 1.521 -0.846 -1.517 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -0.013 0.580 0.859 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 2.458 -0.752 0.372 0.00 0.00 +0.102 C BRANCH 27 28 ATOM 28 C LIG 1 2.963 -2.210 0.495 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 3.912 -2.783 -0.583 0.00 0.00 -0.009 C ATOM 30 C LIG 1 3.238 -2.986 -1.949 0.00 0.00 +0.003 C ATOM 31 C LIG 1 4.184 -3.629 -2.962 0.00 0.00 +0.000 C ATOM 32 C LIG 1 4.758 -4.944 -2.448 0.00 0.00 +0.000 C ATOM 33 C LIG 1 5.428 -4.768 -1.093 0.00 0.00 +0.000 C ATOM 34 C LIG 1 4.484 -4.125 -0.080 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 3.563 0.272 0.004 0.00 0.00 +0.145 C BRANCH 35 36 ATOM 36 O LIG 1 3.845 0.194 -1.409 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 4.551 0.845 -1.576 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 3.149 1.713 0.348 0.00 0.00 +0.110 C BRANCH 38 39 ATOM 39 S LIG 1 4.577 2.854 0.204 0.00 0.00 -0.085 S BRANCH 39 40 ATOM 40 C LIG 1 5.396 2.520 1.700 0.00 0.00 +0.174 A ATOM 41 N LIG 1 6.483 3.250 2.145 0.00 0.00 -0.295 N ATOM 42 C LIG 1 6.811 2.712 3.386 0.00 0.00 +0.067 A ATOM 43 C LIG 1 7.899 3.282 4.100 0.00 0.00 +0.028 A ATOM 44 C LIG 1 8.590 4.296 3.546 0.00 0.00 +0.003 A ATOM 45 C LIG 1 8.239 4.836 2.242 0.00 0.00 +0.018 A ATOM 46 C LIG 1 5.924 1.680 3.592 0.00 0.00 +0.139 A ATOM 47 C LIG 1 7.199 4.306 1.574 0.00 0.00 +0.094 A ATOM 48 N LIG 1 5.048 1.570 2.542 0.00 0.00 -0.229 NA ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 49 ATOM 49 C LIG 1 -0.260 1.072 -2.499 0.00 0.00 +0.086 C BRANCH 49 50 ATOM 50 C LIG 1 -0.169 0.382 -3.819 0.00 0.00 +0.038 A ATOM 51 N LIG 1 -1.257 -0.174 -4.448 0.00 0.00 -0.348 N ATOM 52 H LIG 1 -2.210 -0.186 -4.091 0.00 0.00 +0.166 HD ATOM 53 C LIG 1 -0.819 -0.711 -5.624 0.00 0.00 +0.196 A ATOM 54 N LIG 1 0.469 -0.519 -5.794 0.00 0.00 -0.244 NA ATOM 55 C LIG 1 0.883 0.170 -4.686 0.00 0.00 +0.133 A ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 18