REMARK Name = BDB045246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.345 0.691 0.191 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.402 -0.281 -0.183 0.00 0.00 -0.295 N ATOM 3 O LIG 1 -1.096 1.894 0.254 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 -5.066 0.254 0.129 0.00 0.00 +0.163 A ATOM 5 C LIG 1 -5.302 -0.473 1.310 0.00 0.00 +0.162 A ATOM 6 C LIG 1 -4.213 -0.828 2.112 0.00 0.00 +0.050 A ATOM 7 C LIG 1 -2.915 -0.456 1.744 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.706 0.268 0.565 0.00 0.00 +0.041 A ATOM 9 C LIG 1 -3.780 0.651 -0.234 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 -6.610 -0.779 1.579 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 -6.889 -1.433 2.809 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 -6.104 0.668 -0.667 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 -6.521 -0.387 -1.543 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 -7.918 -0.065 -2.059 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 -8.947 -0.054 -0.931 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 -10.609 1.458 -1.706 0.00 0.00 +0.193 C ATOM 17 O LIG 1 -10.270 0.101 -1.451 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 -0.778 -1.660 -0.585 0.00 0.00 +0.070 C ATOM 19 C LIG 1 -1.107 -1.721 -2.079 0.00 0.00 +0.028 C ATOM 20 C LIG 1 0.267 -2.712 -0.211 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 0.934 0.219 -0.536 0.00 0.00 +0.114 C BRANCH 21 22 ATOM 22 C LIG 1 1.963 0.122 0.606 0.00 0.00 +0.040 C ATOM 23 C LIG 1 3.268 0.799 0.178 0.00 0.00 +0.096 C ATOM 24 C LIG 1 3.050 2.267 0.582 0.00 0.00 +0.101 C ATOM 25 N LIG 1 2.024 2.293 1.638 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 1.208 2.814 1.294 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 1.602 0.907 1.863 0.00 0.00 +0.087 C BRANCH 23 28 ATOM 28 N LIG 1 4.415 0.242 0.928 0.00 0.00 -0.190 NA ATOM 29 H LIG 1 4.380 0.313 1.947 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 S LIG 1 5.174 -1.135 0.365 0.00 0.00 +0.030 S ATOM 31 O LIG 1 4.224 -1.869 -0.442 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 5.805 -1.739 1.516 0.00 0.00 -0.158 OA BRANCH 30 33 ATOM 33 C LIG 1 6.440 -0.471 -0.717 0.00 0.00 +0.188 C BRANCH 33 34 ATOM 34 C LIG 1 7.312 0.637 -0.106 0.00 0.00 +0.016 C ATOM 35 C LIG 1 8.186 1.298 -1.190 0.00 0.00 +0.033 C ATOM 36 C LIG 1 9.585 0.700 -1.213 0.00 0.00 +0.160 C ATOM 37 O LIG 1 10.282 0.879 0.019 0.00 0.00 -0.380 OA ATOM 38 C LIG 1 9.458 0.947 1.183 0.00 0.00 +0.160 C ATOM 39 C LIG 1 8.188 0.120 1.049 0.00 0.00 +0.033 C ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 14