REMARK Name = BDB019509 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.925 1.202 -2.301 0.00 0.00 -0.218 N ATOM 2 C LIG 1 0.509 0.223 -1.416 0.00 0.00 +0.077 A ATOM 3 C LIG 1 1.647 -0.532 -1.092 0.00 0.00 +0.055 A ATOM 4 C LIG 1 1.494 -1.600 -0.181 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.246 -1.862 0.406 0.00 0.00 +0.022 A ATOM 6 C LIG 1 -0.893 -1.124 0.064 0.00 0.00 -0.015 A ATOM 7 C LIG 1 2.727 0.055 -1.806 0.00 0.00 +0.145 A ATOM 8 C LIG 1 -0.753 -0.076 -0.865 0.00 0.00 +0.036 A ATOM 9 C LIG 1 2.267 1.115 -2.538 0.00 0.00 +0.158 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.216 -1.449 0.640 0.00 0.00 -0.013 A ATOM 11 C LIG 1 -3.105 -0.442 1.050 0.00 0.00 +0.052 A ATOM 12 C LIG 1 -4.371 -0.754 1.555 0.00 0.00 +0.122 A ATOM 13 N LIG 1 -4.745 -2.040 1.712 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -3.893 -3.010 1.325 0.00 0.00 +0.113 A ATOM 15 C LIG 1 -2.643 -2.770 0.787 0.00 0.00 +0.028 A BRANCH 12 16 ATOM 16 N LIG 1 -5.244 0.282 1.934 0.00 0.00 -0.313 N ATOM 17 C LIG 1 -5.579 1.227 0.847 0.00 0.00 +0.122 C ATOM 18 C LIG 1 -6.710 0.688 -0.061 0.00 0.00 +0.103 C ATOM 19 N LIG 1 -7.939 0.268 0.643 0.00 0.00 -0.302 NA ATOM 20 C LIG 1 -8.700 1.410 1.141 0.00 0.00 +0.105 C ATOM 21 C LIG 1 -7.571 -0.663 1.736 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -6.442 -0.168 2.674 0.00 0.00 +0.122 C ENDBRANCH 12 16 ENDBRANCH 6 10 BRANCH 4 23 ATOM 23 C LIG 1 2.623 -2.468 0.195 0.00 0.00 +0.245 C ATOM 24 N LIG 1 3.353 -2.990 -0.845 0.00 0.00 -0.307 N ATOM 25 H LIG 1 3.037 -2.863 -1.802 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 2.865 -2.713 1.371 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 4.377 -3.992 -0.614 0.00 0.00 +0.149 C BRANCH 27 28 ATOM 28 C LIG 1 5.700 -3.322 -0.484 0.00 0.00 +0.075 A ATOM 29 C LIG 1 6.556 -3.322 -1.711 0.00 0.00 +0.257 A ATOM 30 O LIG 1 6.163 -3.791 -2.773 0.00 0.00 -0.267 OA ATOM 31 N LIG 1 7.803 -2.765 -1.593 0.00 0.00 -0.326 N ATOM 32 H LIG 1 8.362 -2.768 -2.439 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 8.301 -2.207 -0.441 0.00 0.00 +0.019 A ATOM 34 C LIG 1 9.682 -1.633 -0.500 0.00 0.00 +0.063 C ATOM 35 C LIG 1 7.535 -2.203 0.660 0.00 0.00 +0.066 A ATOM 36 C LIG 1 6.211 -2.774 0.635 0.00 0.00 +0.128 A BRANCH 36 37 ATOM 37 O LIG 1 5.557 -2.672 1.839 0.00 0.00 -0.506 OA ATOM 38 H LIG 1 4.601 -2.860 1.732 0.00 0.00 +0.292 HD ENDBRANCH 36 37 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 4 23 BRANCH 1 39 ATOM 39 S LIG 1 -0.007 2.559 -2.752 0.00 0.00 +0.061 S ATOM 40 O LIG 1 -1.314 2.026 -3.093 0.00 0.00 -0.152 OA ATOM 41 O LIG 1 0.790 3.278 -3.728 0.00 0.00 -0.152 OA BRANCH 39 42 ATOM 42 C LIG 1 -0.181 3.659 -1.309 0.00 0.00 +0.112 C ATOM 43 C LIG 1 -1.501 3.582 -0.574 0.00 0.00 +0.034 C ATOM 44 C LIG 1 -1.230 4.732 -1.513 0.00 0.00 +0.034 C BRANCH 42 45 ATOM 45 C LIG 1 1.134 3.916 -0.637 0.00 0.00 +0.058 C BRANCH 45 47 ATOM 46 C LIG 1 1.316 4.521 1.801 0.00 0.00 +0.004 C ATOM 47 C LIG 1 1.138 4.881 0.522 0.00 0.00 -0.032 C ENDBRANCH 45 47 ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 1 39 BRANCH 7 48 ATOM 48 O LIG 1 4.024 -0.276 -1.807 0.00 0.00 -0.505 OA ATOM 49 H LIG 1 4.210 -0.999 -1.181 0.00 0.00 +0.292 HD ENDBRANCH 7 48 TORSDOF 11