REMARK Name = BDB043794 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.611 -0.905 -2.192 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.772 -1.518 -1.742 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.474 -2.484 -1.690 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.853 -0.505 -1.874 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.184 0.684 -1.830 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.172 -1.274 -1.342 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.055 -2.262 -2.142 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -5.579 -2.056 -2.011 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -6.011 -0.631 -2.409 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -7.465 -0.534 -2.884 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -8.341 -1.613 -2.265 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -7.852 -3.015 -2.632 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -6.336 -3.102 -2.841 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.332 -1.443 0.197 0.00 0.00 +0.163 C BRANCH 14 18 ATOM 15 C LIG 1 -3.515 1.221 4.384 0.00 0.00 +0.010 C ATOM 16 C LIG 1 -2.968 1.034 2.980 0.00 0.00 +0.014 C ATOM 17 C LIG 1 -2.955 -0.405 2.507 0.00 0.00 +0.039 C ATOM 18 C LIG 1 -2.850 -0.218 0.998 0.00 0.00 +0.149 C ATOM 19 O LIG 1 -3.652 0.940 0.700 0.00 0.00 -0.374 OA ATOM 20 C LIG 1 -3.806 1.710 1.904 0.00 0.00 +0.163 C ENDBRANCH 14 18 BRANCH 14 21 ATOM 21 O LIG 1 -2.644 -2.635 0.618 0.00 0.00 -0.387 OA ATOM 22 H LIG 1 -1.700 -2.402 0.690 0.00 0.00 +0.210 HD ENDBRANCH 14 21 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 1.442 0.232 -1.766 0.00 0.00 -0.302 N ATOM 24 H LIG 1 1.317 1.063 -2.333 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 1.704 0.465 -0.430 0.00 0.00 +0.234 C ATOM 26 O LIG 1 1.267 -0.276 0.452 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 2.522 1.748 -0.125 0.00 0.00 +0.166 C BRANCH 27 28 ATOM 28 N LIG 1 3.023 1.692 1.248 0.00 0.00 -0.269 N ATOM 29 H LIG 1 2.997 2.531 1.809 0.00 0.00 +0.153 HD ATOM 30 C LIG 1 3.929 0.762 1.657 0.00 0.00 +0.401 C ATOM 31 O LIG 1 4.257 -0.225 1.015 0.00 0.00 -0.226 OA BRANCH 30 32 ATOM 32 O LIG 1 4.420 1.137 2.857 0.00 0.00 -0.445 OA BRANCH 32 33 ATOM 33 C LIG 1 5.433 0.347 3.531 0.00 0.00 +0.107 C ATOM 34 C LIG 1 4.891 -1.037 3.905 0.00 0.00 +0.055 C ATOM 35 C LIG 1 5.737 1.124 4.821 0.00 0.00 +0.055 C ATOM 36 C LIG 1 6.719 0.256 2.701 0.00 0.00 +0.055 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 3.644 2.023 -1.149 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 4.324 3.355 -0.916 0.00 0.00 -0.045 A ATOM 39 C LIG 1 5.530 3.426 -0.205 0.00 0.00 +0.004 A ATOM 40 C LIG 1 6.138 4.659 0.037 0.00 0.00 +0.000 A ATOM 41 C LIG 1 5.549 5.831 -0.434 0.00 0.00 +0.000 A ATOM 42 C LIG 1 4.354 5.772 -1.148 0.00 0.00 +0.000 A ATOM 43 C LIG 1 3.743 4.540 -1.389 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 27 37 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 44 ATOM 44 C LIG 1 1.066 -2.275 -1.651 0.00 0.00 +0.086 C BRANCH 44 45 ATOM 45 C LIG 1 2.507 -2.570 -1.908 0.00 0.00 +0.038 A ATOM 46 N LIG 1 3.518 -2.211 -1.046 0.00 0.00 -0.348 N ATOM 47 H LIG 1 3.433 -1.685 -0.180 0.00 0.00 +0.166 HD ATOM 48 C LIG 1 4.692 -2.640 -1.593 0.00 0.00 +0.196 A ATOM 49 N LIG 1 4.500 -3.253 -2.740 0.00 0.00 -0.244 NA ATOM 50 C LIG 1 3.145 -3.224 -2.940 0.00 0.00 +0.133 A ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 16