REMARK Name = BDB052877 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.225 -1.074 1.072 0.00 0.00 -0.025 C ATOM 2 C LIG 1 -1.624 -0.965 2.553 0.00 0.00 +0.011 C ATOM 3 C LIG 1 -0.953 -2.549 0.717 0.00 0.00 +0.011 C ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 0.058 -0.226 0.749 0.00 0.00 +0.028 C BRANCH 4 5 ATOM 5 C LIG 1 1.369 -0.537 1.506 0.00 0.00 +0.080 C BRANCH 5 6 ATOM 6 N LIG 1 1.285 -0.085 2.908 0.00 0.00 -0.325 NA ATOM 7 H LIG 1 2.228 -0.191 3.301 0.00 0.00 +0.119 HD ATOM 8 H LIG 1 1.132 0.923 2.925 0.00 0.00 +0.119 HD ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 C LIG 1 2.618 0.135 0.848 0.00 0.00 +0.132 C BRANCH 9 10 ATOM 10 O LIG 1 3.736 -0.041 1.727 0.00 0.00 -0.390 OA ATOM 11 H LIG 1 4.081 -0.950 1.594 0.00 0.00 +0.210 HD ENDBRANCH 9 10 BRANCH 9 12 ATOM 12 C LIG 1 2.926 -0.412 -0.561 0.00 0.00 +0.045 C BRANCH 12 13 ATOM 13 C LIG 1 4.319 -0.080 -1.140 0.00 0.00 +0.074 C ATOM 14 C LIG 1 4.664 1.404 -1.022 0.00 0.00 +0.017 C BRANCH 13 17 ATOM 15 N LIG 1 6.659 -0.781 -1.069 0.00 0.00 -0.315 N ATOM 16 H LIG 1 6.729 -0.273 -1.942 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 5.404 -0.975 -0.536 0.00 0.00 +0.216 C ATOM 18 O LIG 1 5.166 -1.813 0.332 0.00 0.00 -0.276 OA BRANCH 15 19 ATOM 19 C LIG 1 7.777 -1.616 -0.683 0.00 0.00 +0.104 C BRANCH 19 20 ATOM 20 C LIG 1 9.125 -0.951 -0.955 0.00 0.00 +0.018 C BRANCH 20 22 ATOM 21 C LIG 1 8.664 1.331 0.127 0.00 0.00 +0.004 C ATOM 22 C LIG 1 9.542 0.090 0.089 0.00 0.00 -0.002 C ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 5 9 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 C LIG 1 -2.362 -0.482 0.173 0.00 0.00 +0.102 C BRANCH 23 24 ATOM 24 C LIG 1 -3.777 -1.038 0.362 0.00 0.00 +0.220 C ATOM 25 N LIG 1 -4.875 -0.174 0.208 0.00 0.00 -0.270 N ATOM 26 C LIG 1 -4.888 1.091 -0.456 0.00 0.00 +0.039 A ATOM 27 C LIG 1 -5.836 2.061 -0.084 0.00 0.00 -0.025 A ATOM 28 C LIG 1 -5.836 3.328 -0.691 0.00 0.00 +0.005 A ATOM 29 C LIG 1 -4.936 3.620 -1.710 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -4.046 2.644 -2.139 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -6.868 1.750 0.968 0.00 0.00 +0.053 C ATOM 32 C LIG 1 -7.307 0.298 0.834 0.00 0.00 +0.120 C ATOM 33 C LIG 1 -4.032 1.388 -1.524 0.00 0.00 +0.024 A ATOM 34 C LIG 1 -6.079 -0.601 0.934 0.00 0.00 +0.128 C ATOM 35 O LIG 1 -3.949 -2.212 0.703 0.00 0.00 -0.275 OA BRANCH 32 36 ATOM 36 C LIG 1 -8.129 0.077 -0.428 0.00 0.00 +0.312 C ATOM 37 O LIG 1 -8.732 0.961 -1.024 0.00 0.00 -0.250 OA BRANCH 36 38 ATOM 38 O LIG 1 -8.197 -1.243 -0.753 0.00 0.00 -0.468 OA ATOM 39 C LIG 1 -8.976 -1.524 -1.916 0.00 0.00 +0.280 C ENDBRANCH 36 38 ENDBRANCH 32 36 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 15