REMARK Name = BDB059949 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.847 -0.852 0.440 0.00 0.00 +0.220 C ATOM 2 N LIG 1 1.458 -1.041 0.284 0.00 0.00 -0.292 N ATOM 3 C LIG 1 0.776 -1.164 -1.026 0.00 0.00 +0.124 C ATOM 4 C LIG 1 -0.527 -1.956 -0.977 0.00 0.00 -0.019 A ATOM 5 C LIG 1 -1.300 -2.005 0.197 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.548 -2.643 0.181 0.00 0.00 +0.124 A ATOM 7 C LIG 1 -2.981 -3.318 -0.960 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -2.203 -3.303 -2.115 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -0.767 -1.330 1.429 0.00 0.00 +0.058 C ATOM 10 C LIG 1 -0.990 -2.615 -2.128 0.00 0.00 +0.006 A ATOM 11 C LIG 1 0.747 -1.485 1.488 0.00 0.00 +0.113 C ATOM 12 O LIG 1 3.351 -0.945 1.569 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 4.595 0.749 -0.811 0.00 0.00 +0.087 C ATOM 14 C LIG 1 3.731 -0.557 -0.805 0.00 0.00 +0.087 C ATOM 15 C LIG 1 5.067 -1.338 -0.934 0.00 0.00 +0.014 C ATOM 16 C LIG 1 5.665 -0.076 -1.582 0.00 0.00 +0.014 C BRANCH 13 20 ATOM 17 N LIG 1 4.134 2.212 1.118 0.00 0.00 -0.329 N ATOM 18 H LIG 1 3.159 2.209 0.819 0.00 0.00 +0.145 HD ATOM 19 H LIG 1 4.318 2.474 2.077 0.00 0.00 +0.145 HD ATOM 20 C LIG 1 5.047 1.369 0.546 0.00 0.00 +0.214 C ATOM 21 O LIG 1 6.132 1.195 1.099 0.00 0.00 -0.276 OA ENDBRANCH 13 20 ENDBRANCH 1 14 BRANCH 3 22 ATOM 22 C LIG 1 0.555 0.210 -1.737 0.00 0.00 +0.144 C BRANCH 22 23 ATOM 23 N LIG 1 -0.208 1.178 -0.966 0.00 0.00 -0.232 N ATOM 24 C LIG 1 0.348 2.037 -0.058 0.00 0.00 +0.254 C ATOM 25 O LIG 1 1.519 2.178 0.244 0.00 0.00 -0.270 OA ATOM 26 C LIG 1 -0.750 2.821 0.501 0.00 0.00 +0.049 A ATOM 27 C LIG 1 -1.914 2.416 -0.127 0.00 0.00 +0.049 A ATOM 28 C LIG 1 -3.142 2.964 0.185 0.00 0.00 +0.014 A ATOM 29 C LIG 1 -3.166 3.955 1.172 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -1.978 4.370 1.810 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -0.746 3.800 1.475 0.00 0.00 +0.014 A ATOM 32 C LIG 1 -1.557 1.373 -1.088 0.00 0.00 +0.254 C ATOM 33 O LIG 1 -2.349 0.833 -1.836 0.00 0.00 -0.270 OA ENDBRANCH 22 23 ENDBRANCH 3 22 BRANCH 6 34 ATOM 34 O LIG 1 -3.297 -2.636 1.329 0.00 0.00 -0.489 OA BRANCH 34 35 ATOM 35 C LIG 1 -4.586 -2.033 1.163 0.00 0.00 +0.256 C BRANCH 35 36 ATOM 36 C LIG 1 -4.496 -0.509 1.079 0.00 0.00 +0.196 C BRANCH 36 37 ATOM 37 O LIG 1 -5.785 0.081 0.959 0.00 0.00 -0.392 OA ATOM 38 H LIG 1 -6.134 -0.168 0.085 0.00 0.00 +0.210 HD ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 8