REMARK Name = BDB013290 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.946 1.022 0.375 0.00 0.00 +0.126 A ATOM 2 N LIG 1 1.932 1.192 -0.960 0.00 0.00 -0.240 NA ATOM 3 C LIG 1 0.735 1.251 -1.585 0.00 0.00 +0.116 A ATOM 4 C LIG 1 -0.481 1.139 -0.940 0.00 0.00 +0.066 A ATOM 5 C LIG 1 -0.462 0.940 0.433 0.00 0.00 +0.133 A ATOM 6 C LIG 1 0.763 0.885 1.096 0.00 0.00 +0.090 A ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 3.160 0.983 1.103 0.00 0.00 -0.299 N ATOM 8 H LIG 1 3.091 1.611 1.895 0.00 0.00 +0.154 HD BRANCH 7 13 ATOM 9 C LIG 1 6.869 1.296 0.975 0.00 0.00 +0.137 A ATOM 10 C LIG 1 7.156 0.626 -0.225 0.00 0.00 +0.120 A ATOM 11 C LIG 1 6.126 0.059 -0.979 0.00 0.00 +0.137 A ATOM 12 C LIG 1 4.796 0.198 -0.569 0.00 0.00 +0.070 A ATOM 13 C LIG 1 4.480 0.884 0.609 0.00 0.00 +0.039 A ATOM 14 C LIG 1 5.533 1.406 1.383 0.00 0.00 +0.070 A BRANCH 10 15 ATOM 15 C LIG 1 8.555 0.476 -0.676 0.00 0.00 +0.251 C ATOM 16 N LIG 1 9.151 1.638 -1.117 0.00 0.00 -0.309 N ATOM 17 H LIG 1 8.647 2.510 -1.013 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 9.109 -0.616 -0.639 0.00 0.00 -0.270 OA BRANCH 16 19 ATOM 19 C LIG 1 10.554 1.673 -1.462 0.00 0.00 +0.132 C BRANCH 19 20 ATOM 20 C LIG 1 10.879 0.961 -2.778 0.00 0.00 +0.178 C BRANCH 20 21 ATOM 21 O LIG 1 12.291 1.000 -3.012 0.00 0.00 -0.376 OA BRANCH 21 22 ATOM 22 C LIG 1 12.928 -0.275 -2.896 0.00 0.00 +0.188 C BRANCH 22 23 ATOM 23 C LIG 1 12.993 -0.787 -1.457 0.00 0.00 +0.188 C BRANCH 23 24 ATOM 24 O LIG 1 13.823 -1.950 -1.402 0.00 0.00 -0.375 OA BRANCH 24 25 ATOM 25 C LIG 1 13.934 -2.485 -0.083 0.00 0.00 +0.188 C BRANCH 25 26 ATOM 26 C LIG 1 15.030 -1.787 0.715 0.00 0.00 +0.200 C BRANCH 26 27 ATOM 27 O LIG 1 15.142 -2.381 1.994 0.00 0.00 -0.284 OA BRANCH 27 28 ATOM 28 P LIG 1 16.138 -1.747 3.068 0.00 0.00 +0.472 P ATOM 29 O LIG 1 16.206 -2.395 4.407 0.00 0.00 -0.228 OA BRANCH 28 30 ATOM 30 O LIG 1 17.539 -1.504 2.348 0.00 0.00 -0.303 OA ATOM 31 H LIG 1 17.528 -0.690 1.816 0.00 0.00 +0.222 HD ENDBRANCH 28 30 BRANCH 28 32 ATOM 32 O LIG 1 15.643 -0.233 3.221 0.00 0.00 -0.303 OA ATOM 33 H LIG 1 15.231 -0.130 4.101 0.00 0.00 +0.222 HD ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 10 15 BRANCH 9 35 ATOM 34 C LIG 1 7.708 2.215 3.013 0.00 0.00 +0.277 C ATOM 35 O LIG 1 7.933 1.815 1.667 0.00 0.00 -0.494 OA ENDBRANCH 9 35 BRANCH 11 36 ATOM 36 O LIG 1 6.396 -0.560 -2.172 0.00 0.00 -0.494 OA ATOM 37 C LIG 1 6.335 -1.981 -2.022 0.00 0.00 +0.277 C ENDBRANCH 11 36 ENDBRANCH 7 13 ENDBRANCH 1 7 BRANCH 5 38 ATOM 38 O LIG 1 -1.571 0.829 1.243 0.00 0.00 -0.455 OA BRANCH 38 39 ATOM 39 C LIG 1 -2.788 0.554 0.659 0.00 0.00 +0.136 A ATOM 40 C LIG 1 -3.812 1.523 0.694 0.00 0.00 +0.026 A ATOM 41 C LIG 1 -5.094 1.198 0.171 0.00 0.00 +0.007 A ATOM 42 C LIG 1 -6.084 2.217 0.211 0.00 0.00 +0.010 A ATOM 43 C LIG 1 -5.835 3.481 0.752 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -4.585 3.776 1.268 0.00 0.00 +0.001 A ATOM 45 C LIG 1 -5.307 -0.113 -0.366 0.00 0.00 +0.043 A ATOM 46 C LIG 1 -4.261 -1.045 -0.375 0.00 0.00 +0.027 A ATOM 47 C LIG 1 -3.585 2.807 1.236 0.00 0.00 +0.012 A ATOM 48 C LIG 1 -3.012 -0.720 0.143 0.00 0.00 +0.049 A BRANCH 45 49 ATOM 49 N LIG 1 -6.597 -0.485 -0.817 0.00 0.00 -0.269 N ATOM 50 H LIG 1 -7.359 0.154 -0.663 0.00 0.00 +0.156 HD ATOM 51 C LIG 1 -6.940 -1.549 -1.609 0.00 0.00 +0.308 C ATOM 52 N LIG 1 -8.281 -1.665 -1.861 0.00 0.00 -0.266 N ATOM 53 H LIG 1 -8.453 -2.165 -2.726 0.00 0.00 +0.156 HD ATOM 54 O LIG 1 -6.160 -2.277 -2.216 0.00 0.00 -0.252 OA BRANCH 52 55 ATOM 55 C LIG 1 -9.416 -1.397 -1.065 0.00 0.00 +0.079 A ATOM 56 C LIG 1 -9.474 -1.480 0.337 0.00 0.00 +0.163 A ATOM 57 C LIG 1 -10.726 -1.389 0.986 0.00 0.00 +0.091 A ATOM 58 C LIG 1 -11.854 -0.993 0.253 0.00 0.00 +0.032 A ATOM 59 C LIG 1 -11.821 -0.872 -1.146 0.00 0.00 -0.038 A ATOM 60 C LIG 1 -10.593 -1.123 -1.782 0.00 0.00 +0.031 A BRANCH 59 61 ATOM 61 C LIG 1 -13.065 -0.511 -1.981 0.00 0.00 -0.013 C ATOM 62 C LIG 1 -12.796 0.789 -2.770 0.00 0.00 +0.015 C ATOM 63 C LIG 1 -14.342 -0.277 -1.140 0.00 0.00 +0.015 C ATOM 64 C LIG 1 -13.379 -1.654 -2.971 0.00 0.00 +0.015 C ENDBRANCH 59 61 BRANCH 57 65 ATOM 65 N LIG 1 -10.778 -1.609 2.409 0.00 0.00 -0.217 N ATOM 66 H LIG 1 -9.974 -2.145 2.748 0.00 0.00 +0.173 HD BRANCH 65 67 ATOM 67 S LIG 1 -12.142 -2.198 3.199 0.00 0.00 +0.040 S ATOM 68 O LIG 1 -11.632 -2.944 4.329 0.00 0.00 -0.155 OA ATOM 69 O LIG 1 -13.066 -2.794 2.261 0.00 0.00 -0.155 OA ATOM 70 C LIG 1 -12.845 -0.693 3.843 0.00 0.00 +0.218 C ENDBRANCH 65 67 ENDBRANCH 57 65 BRANCH 56 71 ATOM 71 O LIG 1 -8.354 -1.843 1.052 0.00 0.00 -0.491 OA ATOM 72 C LIG 1 -7.905 -0.820 1.951 0.00 0.00 +0.277 C ENDBRANCH 56 71 ENDBRANCH 52 55 ENDBRANCH 45 49 ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 25