REMARK Name = BDB054842 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.301 -0.429 0.218 0.00 0.00 +0.249 A ATOM 2 O LIG 1 1.175 -0.972 -0.341 0.00 0.00 -0.411 OA ATOM 3 C LIG 1 0.182 -0.209 0.214 0.00 0.00 +0.278 A ATOM 4 N LIG 1 0.656 0.711 1.030 0.00 0.00 -0.101 NA ATOM 5 N LIG 1 2.028 0.569 1.034 0.00 0.00 -0.106 NA ENDROOT BRANCH 1 12 ATOM 6 C LIG 1 8.350 -0.855 0.006 0.00 0.00 +0.236 C ATOM 7 O LIG 1 7.109 -0.430 0.604 0.00 0.00 -0.479 OA ATOM 8 C LIG 1 6.007 -1.023 0.045 0.00 0.00 +0.163 A ATOM 9 C LIG 1 6.082 -2.101 -0.839 0.00 0.00 +0.162 A ATOM 10 C LIG 1 4.922 -2.618 -1.407 0.00 0.00 +0.050 A ATOM 11 C LIG 1 3.679 -2.076 -1.065 0.00 0.00 +0.017 A ATOM 12 C LIG 1 3.584 -1.009 -0.157 0.00 0.00 +0.042 A ATOM 13 O LIG 1 7.266 -2.683 -1.207 0.00 0.00 -0.485 OA ATOM 14 C LIG 1 4.766 -0.489 0.394 0.00 0.00 +0.062 A ATOM 15 C LIG 1 8.306 -2.355 -0.279 0.00 0.00 +0.276 C BRANCH 6 16 ATOM 16 C LIG 1 8.664 -0.027 -1.256 0.00 0.00 +0.207 C BRANCH 16 18 ATOM 17 C LIG 1 8.268 2.183 -0.437 0.00 0.00 +0.194 C ATOM 18 O LIG 1 9.220 1.260 -0.948 0.00 0.00 -0.379 OA ENDBRANCH 16 18 ENDBRANCH 6 16 ENDBRANCH 1 12 BRANCH 3 19 ATOM 19 S LIG 1 -1.496 -0.458 -0.147 0.00 0.00 -0.061 S BRANCH 19 20 ATOM 20 C LIG 1 -2.241 0.823 0.901 0.00 0.00 +0.114 C BRANCH 20 21 ATOM 21 C LIG 1 -3.745 0.827 0.780 0.00 0.00 -0.037 A ATOM 22 C LIG 1 -4.379 1.597 -0.203 0.00 0.00 +0.005 A ATOM 23 C LIG 1 -5.772 1.586 -0.325 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -6.563 0.802 0.528 0.00 0.00 -0.017 A ATOM 25 C LIG 1 -5.923 0.030 1.509 0.00 0.00 +0.009 A ATOM 26 C LIG 1 -4.531 0.038 1.632 0.00 0.00 +0.005 A BRANCH 24 27 ATOM 27 C LIG 1 -8.028 0.798 0.398 0.00 0.00 -0.001 A ATOM 28 C LIG 1 -8.744 -0.295 -0.130 0.00 0.00 +0.059 A ATOM 29 C LIG 1 -10.145 -0.241 -0.229 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -10.841 0.892 0.190 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -10.145 1.978 0.711 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -8.753 1.932 0.813 0.00 0.00 +0.010 A BRANCH 28 33 ATOM 33 C LIG 1 -8.078 -1.483 -0.588 0.00 0.00 +0.100 C ATOM 34 N LIG 1 -7.574 -2.461 -0.961 0.00 0.00 -0.191 NA ENDBRANCH 28 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 3 19 TORSDOF 8