REMARK Name = BDB051539 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.258 -2.606 -0.473 0.00 0.00 +0.164 A ATOM 2 C LIG 1 2.575 -1.671 -1.264 0.00 0.00 +0.163 A ATOM 3 C LIG 1 1.196 -1.523 -1.111 0.00 0.00 +0.062 A ATOM 4 C LIG 1 0.488 -2.264 -0.131 0.00 0.00 +0.044 A ATOM 5 C LIG 1 1.185 -3.157 0.691 0.00 0.00 +0.080 A ATOM 6 N LIG 1 0.590 -3.866 1.655 0.00 0.00 -0.235 NA ATOM 7 C LIG 1 -0.724 -3.679 1.816 0.00 0.00 +0.223 A ATOM 8 N LIG 1 -1.499 -2.867 1.095 0.00 0.00 -0.220 NA ATOM 9 C LIG 1 -0.897 -2.169 0.113 0.00 0.00 +0.134 A ATOM 10 C LIG 1 2.552 -3.322 0.500 0.00 0.00 +0.078 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 5.307 -3.739 0.006 0.00 0.00 +0.277 C ATOM 12 O LIG 1 4.604 -2.732 -0.708 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 9 13 ATOM 13 N LIG 1 -1.685 -1.328 -0.721 0.00 0.00 -0.299 N ATOM 14 H LIG 1 -1.561 -1.617 -1.687 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 -2.991 -0.853 -0.472 0.00 0.00 +0.036 A ATOM 16 C LIG 1 -3.438 -0.537 0.814 0.00 0.00 +0.069 A ATOM 17 C LIG 1 -4.722 -0.017 1.027 0.00 0.00 +0.132 A ATOM 18 C LIG 1 -5.573 0.264 -0.050 0.00 0.00 +0.049 A ATOM 19 C LIG 1 -5.121 -0.045 -1.341 0.00 0.00 +0.016 A ATOM 20 C LIG 1 -3.845 -0.583 -1.549 0.00 0.00 +0.024 A BRANCH 18 21 ATOM 21 C LIG 1 -6.915 0.838 0.104 0.00 0.00 +0.113 A ATOM 22 S LIG 1 -7.152 2.305 0.970 0.00 0.00 -0.067 S ATOM 23 C LIG 1 -8.834 2.251 0.615 0.00 0.00 +0.040 A ATOM 24 C LIG 1 -9.097 1.122 -0.163 0.00 0.00 +0.079 A ATOM 25 C LIG 1 -10.421 0.881 -0.586 0.00 0.00 +0.029 A ATOM 26 C LIG 1 -11.440 1.768 -0.220 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -11.155 2.885 0.560 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -9.850 3.146 0.991 0.00 0.00 +0.017 A ATOM 29 N LIG 1 -7.997 0.335 -0.457 0.00 0.00 -0.239 NA ENDBRANCH 18 21 BRANCH 17 30 ATOM 30 O LIG 1 -5.099 0.262 2.318 0.00 0.00 -0.494 OA ATOM 31 C LIG 1 -5.537 -0.930 2.971 0.00 0.00 +0.277 C ENDBRANCH 17 30 ENDBRANCH 13 15 ENDBRANCH 9 13 BRANCH 2 32 ATOM 32 O LIG 1 3.314 -0.976 -2.184 0.00 0.00 -0.488 OA BRANCH 32 33 ATOM 33 C LIG 1 2.828 0.315 -2.561 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 4.007 1.177 -3.017 0.00 0.00 +0.056 C BRANCH 34 35 ATOM 35 C LIG 1 4.584 2.066 -1.898 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 4.932 1.365 -0.654 0.00 0.00 -0.300 NA ATOM 37 C LIG 1 5.244 2.315 0.434 0.00 0.00 +0.100 C ATOM 38 C LIG 1 6.630 2.996 0.329 0.00 0.00 +0.099 C ATOM 39 N LIG 1 7.768 2.071 0.151 0.00 0.00 -0.303 NA ATOM 40 C LIG 1 8.096 1.386 1.402 0.00 0.00 +0.105 C ATOM 41 C LIG 1 7.454 1.104 -0.923 0.00 0.00 +0.099 C ATOM 42 C LIG 1 6.065 0.428 -0.813 0.00 0.00 +0.100 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 10