REMARK Name = BDB049105 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.875 2.810 -0.449 0.00 0.00 +0.111 A ATOM 2 N LIG 1 1.177 1.748 0.381 0.00 0.00 -0.323 N ATOM 3 C LIG 1 2.386 1.220 -0.025 0.00 0.00 +0.070 A ATOM 4 C LIG 1 2.764 2.021 -1.096 0.00 0.00 +0.089 A ATOM 5 C LIG 1 3.970 1.760 -1.760 0.00 0.00 +0.030 A ATOM 6 C LIG 1 4.763 0.689 -1.326 0.00 0.00 +0.011 A ATOM 7 C LIG 1 4.381 -0.125 -0.246 0.00 0.00 -0.016 A ATOM 8 C LIG 1 3.169 0.145 0.422 0.00 0.00 +0.036 A ATOM 9 N LIG 1 1.834 2.995 -1.335 0.00 0.00 -0.232 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 5.232 -1.250 0.184 0.00 0.00 -0.014 A ATOM 11 C LIG 1 5.651 -1.371 1.519 0.00 0.00 +0.054 A ATOM 12 C LIG 1 6.450 -2.440 1.917 0.00 0.00 +0.117 A ATOM 13 C LIG 1 6.852 -3.410 1.006 0.00 0.00 +0.045 A ATOM 14 C LIG 1 6.446 -3.307 -0.322 0.00 0.00 +0.004 A ATOM 15 C LIG 1 5.643 -2.236 -0.729 0.00 0.00 +0.009 A BRANCH 12 16 ATOM 16 O LIG 1 6.823 -2.499 3.228 0.00 0.00 -0.507 OA ATOM 17 H LIG 1 7.395 -3.275 3.351 0.00 0.00 +0.292 HD ENDBRANCH 12 16 ENDBRANCH 7 10 BRANCH 1 18 ATOM 18 C LIG 1 -0.370 3.634 -0.371 0.00 0.00 +0.074 C BRANCH 18 20 ATOM 19 C LIG 1 -2.682 3.989 -1.312 0.00 0.00 +0.004 C ATOM 20 C LIG 1 -1.383 3.208 -1.434 0.00 0.00 +0.004 C ENDBRANCH 18 20 ENDBRANCH 1 18 BRANCH 2 21 ATOM 21 C LIG 1 0.406 1.296 1.531 0.00 0.00 +0.158 C BRANCH 21 22 ATOM 22 C LIG 1 -0.866 0.578 1.148 0.00 0.00 -0.028 A ATOM 23 C LIG 1 -2.085 0.957 1.724 0.00 0.00 +0.006 A ATOM 24 C LIG 1 -3.271 0.297 1.385 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -3.270 -0.763 0.465 0.00 0.00 -0.017 A ATOM 26 C LIG 1 -2.042 -1.156 -0.088 0.00 0.00 +0.009 A ATOM 27 C LIG 1 -0.856 -0.499 0.251 0.00 0.00 +0.006 A BRANCH 25 28 ATOM 28 C LIG 1 -4.524 -1.444 0.100 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -5.016 -1.514 -1.221 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -6.192 -2.225 -1.515 0.00 0.00 +0.015 A ATOM 31 C LIG 1 -6.908 -2.851 -0.498 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -6.450 -2.778 0.813 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.271 -2.087 1.107 0.00 0.00 +0.009 A BRANCH 29 34 ATOM 34 C LIG 1 -4.346 -0.871 -2.376 0.00 0.00 +0.337 C ATOM 35 O LIG 1 -4.107 -1.470 -3.411 0.00 0.00 -0.245 OA BRANCH 34 36 ATOM 36 O LIG 1 -4.121 0.447 -2.205 0.00 0.00 -0.477 OA ATOM 37 H LIG 1 -4.367 0.790 -1.326 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 29 34 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 9