REMARK Name = BDB045226 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.769 -0.829 0.213 0.00 0.00 +0.247 C ATOM 2 N LIG 1 0.722 -0.998 -1.176 0.00 0.00 -0.295 N ATOM 3 O LIG 1 -0.175 -0.400 0.875 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 4.143 -0.567 1.850 0.00 0.00 +0.163 A ATOM 5 C LIG 1 4.195 -1.795 2.547 0.00 0.00 +0.162 A ATOM 6 C LIG 1 3.119 -2.688 2.465 0.00 0.00 +0.050 A ATOM 7 C LIG 1 2.003 -2.374 1.687 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.975 -1.175 0.975 0.00 0.00 +0.041 A ATOM 9 C LIG 1 3.018 -0.253 1.083 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 5.336 -2.023 3.276 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 5.393 -3.209 4.057 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 5.233 0.255 1.996 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 5.263 1.463 1.234 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 6.600 2.147 1.506 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 6.720 3.480 0.777 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 7.649 2.833 -1.315 0.00 0.00 +0.193 C ATOM 17 O LIG 1 6.517 3.355 -0.629 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 2 18 ATOM 18 C LIG 1 1.775 -1.532 -2.073 0.00 0.00 +0.070 C ATOM 19 C LIG 1 2.358 -2.880 -1.652 0.00 0.00 +0.028 C ATOM 20 C LIG 1 2.866 -0.508 -2.376 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 -0.524 -0.557 -1.822 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 C LIG 1 -1.616 -1.631 -1.808 0.00 0.00 +0.062 C ATOM 23 C LIG 1 -2.978 -1.069 -2.223 0.00 0.00 +0.197 C ATOM 24 C LIG 1 -3.703 -2.277 -2.838 0.00 0.00 +0.126 C ATOM 25 N LIG 1 -2.723 -3.372 -2.891 0.00 0.00 -0.312 NA ATOM 26 H LIG 1 -2.835 -3.921 -3.741 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -1.406 -2.743 -2.822 0.00 0.00 +0.089 C BRANCH 23 28 ATOM 28 O LIG 1 -3.636 -0.550 -1.062 0.00 0.00 -0.445 OA BRANCH 28 29 ATOM 29 C LIG 1 -4.786 0.135 -1.300 0.00 0.00 +0.405 C ATOM 30 N LIG 1 -5.271 0.564 -0.100 0.00 0.00 -0.251 N ATOM 31 H LIG 1 -4.686 0.304 0.683 0.00 0.00 +0.158 HD ATOM 32 O LIG 1 -5.255 0.303 -2.415 0.00 0.00 -0.226 OA BRANCH 30 33 ATOM 33 C LIG 1 -6.438 1.301 0.162 0.00 0.00 +0.040 A ATOM 34 C LIG 1 -6.710 1.619 1.498 0.00 0.00 +0.069 A ATOM 35 C LIG 1 -7.852 2.346 1.851 0.00 0.00 +0.122 A ATOM 36 C LIG 1 -8.733 2.761 0.854 0.00 0.00 +0.046 A ATOM 37 C LIG 1 -8.470 2.448 -0.481 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -7.327 1.721 -0.827 0.00 0.00 +0.023 A BRANCH 35 39 ATOM 39 O LIG 1 -7.987 2.581 3.193 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 -9.134 3.314 3.605 0.00 0.00 +0.277 C ENDBRANCH 35 39 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 14