REMARK Name = BDB050797 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.412 -1.418 -1.318 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -2.490 -0.955 -0.549 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -2.240 -0.310 0.668 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.951 -0.107 1.143 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.133 -0.551 0.377 0.00 0.00 +0.044 A ATOM 6 C LIG 1 1.409 -0.298 0.924 0.00 0.00 +0.135 A ATOM 7 N LIG 1 1.564 0.310 2.115 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 0.452 0.681 2.753 0.00 0.00 +0.223 A ATOM 9 N LIG 1 -0.800 0.507 2.320 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -0.111 -1.216 -0.853 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -0.668 -2.559 -3.285 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -1.731 -2.047 -2.494 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 2.556 -0.687 0.186 0.00 0.00 -0.278 N ATOM 14 H LIG 1 2.517 -0.284 -0.744 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 3.824 -0.712 0.662 0.00 0.00 +0.164 A ATOM 16 S LIG 1 4.286 -1.321 2.208 0.00 0.00 -0.060 S ATOM 17 C LIG 1 5.929 -1.011 1.847 0.00 0.00 +0.081 A ATOM 18 C LIG 1 6.054 -0.480 0.574 0.00 0.00 +0.135 A ATOM 19 N LIG 1 4.835 -0.349 -0.094 0.00 0.00 -0.220 NA BRANCH 18 20 ATOM 20 C LIG 1 7.319 -0.107 -0.091 0.00 0.00 +0.267 C ATOM 21 N LIG 1 8.332 0.255 0.786 0.00 0.00 -0.280 N ATOM 22 H LIG 1 8.080 0.349 1.759 0.00 0.00 +0.155 HD ATOM 23 O LIG 1 7.408 -0.112 -1.314 0.00 0.00 -0.268 OA BRANCH 21 24 ATOM 24 C LIG 1 9.661 0.608 0.468 0.00 0.00 +0.034 A ATOM 25 C LIG 1 10.480 1.024 1.527 0.00 0.00 +0.023 A ATOM 26 C LIG 1 11.811 1.386 1.302 0.00 0.00 +0.002 A ATOM 27 C LIG 1 12.337 1.333 0.015 0.00 0.00 +0.000 A ATOM 28 C LIG 1 11.533 0.918 -1.043 0.00 0.00 +0.002 A ATOM 29 C LIG 1 10.201 0.555 -0.818 0.00 0.00 +0.023 A ENDBRANCH 21 24 ENDBRANCH 18 20 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 30 ATOM 30 O LIG 1 -3.741 -1.181 -1.066 0.00 0.00 -0.488 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.869 -0.742 -0.306 0.00 0.00 +0.230 C BRANCH 31 32 ATOM 32 C LIG 1 -6.126 -1.111 -1.091 0.00 0.00 +0.056 C BRANCH 32 33 ATOM 33 C LIG 1 -7.418 -0.806 -0.327 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 -7.545 0.598 0.083 0.00 0.00 -0.298 NA ATOM 35 C LIG 1 -8.582 0.743 1.129 0.00 0.00 +0.112 C ATOM 36 C LIG 1 -9.083 2.190 1.236 0.00 0.00 +0.175 C ATOM 37 O LIG 1 -9.747 2.634 0.045 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 -9.281 1.971 -1.137 0.00 0.00 +0.175 C ATOM 39 C LIG 1 -7.813 1.520 -1.043 0.00 0.00 +0.112 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 10