REMARK Name = BDB029444 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.222 -0.025 1.375 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.271 0.382 0.455 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -1.494 1.370 0.475 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.251 -0.505 0.066 0.00 0.00 +0.244 C ATOM 5 O LIG 1 -2.235 -1.697 0.355 0.00 0.00 -0.270 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.386 0.063 -0.714 0.00 0.00 +0.037 A ATOM 7 C LIG 1 -4.612 -0.620 -0.698 0.00 0.00 +0.021 A ATOM 8 C LIG 1 -5.724 -0.140 -1.410 0.00 0.00 -0.017 A ATOM 9 C LIG 1 -5.570 1.045 -2.150 0.00 0.00 +0.008 A ATOM 10 C LIG 1 -4.348 1.723 -2.185 0.00 0.00 +0.001 A ATOM 11 C LIG 1 -3.256 1.232 -1.472 0.00 0.00 +0.013 A BRANCH 8 12 ATOM 12 C LIG 1 -7.011 -0.857 -1.382 0.00 0.00 -0.017 A ATOM 13 C LIG 1 -7.610 -1.209 -0.157 0.00 0.00 +0.014 A ATOM 14 C LIG 1 -8.819 -1.884 -0.171 0.00 0.00 -0.017 A ATOM 15 C LIG 1 -9.661 -2.371 0.970 0.00 0.00 +0.133 C ATOM 16 C LIG 1 -10.843 -3.021 0.241 0.00 0.00 +0.222 C ATOM 17 N LIG 1 -10.623 -2.880 -1.124 0.00 0.00 -0.285 N ATOM 18 H LIG 1 -11.264 -3.229 -1.820 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 -11.807 -3.564 0.755 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 -9.435 -2.212 -1.374 0.00 0.00 +0.037 A ATOM 21 C LIG 1 -8.890 -1.892 -2.595 0.00 0.00 +0.024 A ATOM 22 C LIG 1 -7.668 -1.209 -2.590 0.00 0.00 +0.010 A ENDBRANCH 8 12 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 C LIG 1 0.938 0.968 1.362 0.00 0.00 +0.178 C BRANCH 23 24 ATOM 24 O LIG 1 0.441 2.263 1.733 0.00 0.00 -0.376 OA BRANCH 24 25 ATOM 25 C LIG 1 1.480 3.237 1.856 0.00 0.00 +0.188 C BRANCH 25 26 ATOM 26 C LIG 1 1.957 3.759 0.498 0.00 0.00 +0.188 C BRANCH 26 27 ATOM 27 O LIG 1 2.924 4.806 0.587 0.00 0.00 -0.375 OA BRANCH 27 28 ATOM 28 C LIG 1 4.183 4.456 1.173 0.00 0.00 +0.188 C BRANCH 28 29 ATOM 29 C LIG 1 4.917 3.314 0.460 0.00 0.00 +0.188 C BRANCH 29 30 ATOM 30 O LIG 1 4.420 2.039 0.885 0.00 0.00 -0.374 OA BRANCH 30 31 ATOM 31 C LIG 1 5.103 1.495 2.021 0.00 0.00 +0.201 C BRANCH 31 32 ATOM 32 C LIG 1 6.346 0.701 1.609 0.00 0.00 +0.257 C BRANCH 32 33 ATOM 33 O LIG 1 5.925 -0.489 0.936 0.00 0.00 -0.490 OA BRANCH 33 37 ATOM 34 C LIG 1 8.702 -3.288 -0.456 0.00 0.00 +0.025 A ATOM 35 C LIG 1 7.330 -3.418 -0.677 0.00 0.00 +0.026 A ATOM 36 C LIG 1 6.436 -2.464 -0.181 0.00 0.00 +0.047 A ATOM 37 C LIG 1 6.902 -1.340 0.503 0.00 0.00 +0.121 A ATOM 38 C LIG 1 8.275 -1.173 0.673 0.00 0.00 +0.047 A ATOM 39 C LIG 1 9.167 -2.134 0.177 0.00 0.00 +0.026 A BRANCH 34 40 ATOM 40 N LIG 1 9.601 -4.178 -1.052 0.00 0.00 -0.358 N ATOM 41 H LIG 1 10.509 -4.210 -0.600 0.00 0.00 +0.142 HD ATOM 42 H LIG 1 9.216 -5.104 -1.211 0.00 0.00 +0.142 HD ENDBRANCH 34 40 ENDBRANCH 33 37 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 16